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NCID-ZINC04522554

 MMsINC code: MMs02389249
Type: Neutral
Formula: C10H13N5O
SMILES:   OC1CCCC1n1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H13N5O/c11-9-8-10(13-4-12-9)15(5-14-8)6-2-1-3-7(6)16/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.8612 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.248 g/mol  logS: -1.9497  SlogP: 0.5899  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.119775  Sterimol/B1: 2.47715  Sterimol/B2: 3.20475  Sterimol/B3: 3.81443
  Sterimol/B4: 5.49992  Sterimol/L: 12.5006 
 
 Surface and Volume Properties
  Accessible surface: 414.481  Positive charged surface: 330.082  Negative charged surface: 84.3992  Volume: 201.625
  Hydrophobic surface: 217.311  Hydrophilic surface: 197.17
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.