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ANALYTICONDISCOVERY-ZINC08296591

 MMsINC code: MMs00039467
Type: Neutral
Formula: C16H20N4O3
SMILES:   O=C1Nc2c(cccc2)C(=O)N2C1C(NC(=O)NC(C)C)CC2
InChI:   InChI=1/C16H20N4O3/c1-9(2)17-16(23)19-12-7-8-20-13(12)14(21)18-11-6-4-3-5-10(11)15(20)22/h3-6,9,12-13H,7-8H2,1-2H3,(H,18,21)(H2,17,19,23)/t12-,13-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=54.8843 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 316.361 g/mol  logS: -2.79477  SlogP: 0.9294  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.100208  Sterimol/B1: 2.33032  Sterimol/B2: 3.86342  Sterimol/B3: 4.68987
  Sterimol/B4: 6.70118  Sterimol/L: 16.0386 
 
 Surface and Volume Properties
  Accessible surface: 555.179  Positive charged surface: 364.294  Negative charged surface: 190.885  Volume: 296.25
  Hydrophobic surface: 367.739  Hydrophilic surface: 187.44
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  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: no related molecules available.