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ANALYTICONDISCOVERY-ZINC08299501

 MMsINC code: MMs00040922
Type: Neutral
Formula: C16H21N5O3
SMILES:   O=C1NCCCC1NC(=O)C1N(CCNC1)C(=O)c1cccnc1
InChI:   InChI=1/C16H21N5O3/c22-14-12(4-2-6-19-14)20-15(23)13-10-18-7-8-21(13)16(24)11-3-1-5-17-9-11/h1,3,5,9,12-13,18H,2,4,6-8,10H2,(H,19,22)(H,20,23)/t12-,13+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=214.349 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 331.376 g/mol  logS: -0.98018  SlogP: -1.1096  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0750397  Sterimol/B1: 2.40588  Sterimol/B2: 2.84388  Sterimol/B3: 3.71546
  Sterimol/B4: 9.33877  Sterimol/L: 13.6426 
 
 Surface and Volume Properties
  Accessible surface: 545.178  Positive charged surface: 440.643  Negative charged surface: 104.535  Volume: 303.125
  Hydrophobic surface: 407.303  Hydrophilic surface: 137.875
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs00040923
ANALYTICONDISCOVERY-ZINC08299501