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IBS-ZINC02106090

 MMsINC code: MMs01786324
Type: Neutral
Formula: C9H13N5O
SMILES:   OCCCCNc1ncnc2[nH]cnc12
InChI:   InChI=1/C9H13N5O/c15-4-2-1-3-10-8-7-9(12-5-11-7)14-6-13-8/h5-6,15H,1-4H2,(H2,10,11,12,13,14)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.2029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 207.237 g/mol  logS: -1.78066  SlogP: 0.5373  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0174733  Sterimol/B1: 2.37336  Sterimol/B2: 2.37687  Sterimol/B3: 2.43622
  Sterimol/B4: 6.72416  Sterimol/L: 15.1439 
 
 Surface and Volume Properties
  Accessible surface: 436.478  Positive charged surface: 365.946  Negative charged surface: 70.5318  Volume: 196.5
  Hydrophobic surface: 246.047  Hydrophilic surface: 190.431
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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.