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IBS-ZINC04026887

 MMsINC code: MMs01875117
Type: Neutral
Formula: C9H11N5O2
SMILES:   OC(=O)CCCNc1ncnc2[nH]cnc12
InChI:   InChI=1/C9H11N5O2/c15-6(16)2-1-3-10-8-7-9(12-4-11-7)14-5-13-8/h4-5H,1-3H2,(H,15,16)(H2,10,11,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.2017 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 221.22 g/mol  logS: -1.65919  SlogP: 0.6296  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0139938  Sterimol/B1: 2.37345  Sterimol/B2: 2.37679  Sterimol/B3: 2.43736
  Sterimol/B4: 6.72754  Sterimol/L: 15.0903 
 
 Surface and Volume Properties
  Accessible surface: 433.626  Positive charged surface: 335.228  Negative charged surface: 98.3978  Volume: 196.875
  Hydrophobic surface: 198.773  Hydrophilic surface: 234.853
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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


MMs01875118
IBS-ZINC04026887