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PUBCHEM-ZINC05941377

 MMsINC code: MMs03454379
Type: Neutral
Formula: C10H13N5O
SMILES:   OCC1CC1Cn1c2ncnc(N)c2nc1
InChI:   InChI=1/C10H13N5O/c11-9-8-10(13-4-12-9)15(5-14-8)2-6-1-7(6)3-16/h4-7,16H,1-3H2,(H2,11,12,13)/t6-,7+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.2523 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 219.248 g/mol  logS: -1.69882  SlogP: 0.3033  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0689296  Sterimol/B1: 2.55518  Sterimol/B2: 2.88885  Sterimol/B3: 3.39332
  Sterimol/B4: 6.43003  Sterimol/L: 14.1033 
 
 Surface and Volume Properties
  Accessible surface: 431.759  Positive charged surface: 336.519  Negative charged surface: 95.2403  Volume: 208.625
  Hydrophobic surface: 196.486  Hydrophilic surface: 235.273
 
 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.