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IBS-ZINC02025493

 MMsINC code: MMs01780835
Type: Neutral
Formula: C9H13N5O2
SMILES:   OCCNc1ncnc2n(cnc12)CCO
InChI:   InChI=1/C9H13N5O2/c15-3-1-10-8-7-9(12-5-11-8)14(2-4-16)6-13-7/h5-6,15-16H,1-4H2,(H,10,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=40.3861 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 223.236 g/mol  logS: -1.06859  SlogP: -0.5108  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0470522  Sterimol/B1: 2.52332  Sterimol/B2: 2.56252  Sterimol/B3: 3.17083
  Sterimol/B4: 6.56202  Sterimol/L: 14.6705 
 
 Surface and Volume Properties
  Accessible surface: 443.307  Positive charged surface: 374.716  Negative charged surface: 68.591  Volume: 203.75
  Hydrophobic surface: 240.443  Hydrophilic surface: 202.864
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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: no related molecules available.