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CHEMDIV-ZINC04095138

 MMsINC code: MMs00925658
Type: Neutral
Formula: C13H17N5O5
SMILES:   O=C1NC(CC1)C(=O)NC(Cc1nc[nH]c1)C(=O)NCC(O)=O
InChI:   InChI=1/C13H17N5O5/c19-10-2-1-8(17-10)13(23)18-9(3-7-4-14-6-16-7)12(22)15-5-11(20)21/h4,6,8-9H,1-3,5H2,(H,14,16)(H,15,22)(H,17,19)(H,18,23)(H,20,21)/t8-,9+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.1885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 323.309 g/mol  logS: -0.92313  SlogP: -2.08363  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0577327  Sterimol/B1: 2.62589  Sterimol/B2: 3.18035  Sterimol/B3: 3.7363
  Sterimol/B4: 7.29594  Sterimol/L: 16.7497 
 
 Surface and Volume Properties
  Accessible surface: 542.153  Positive charged surface: 375.053  Negative charged surface: 167.1  Volume: 277.5
  Hydrophobic surface: 235.086  Hydrophilic surface: 307.067
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 7  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.