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PUBCHEM-ZINC05582675

 MMsINC code: MMs03313821
Type: Neutral
Formula: C10H14N6O
SMILES:   ONC1CC(n2c3ncnc(N)c3nc2)CC1
InChI:   InChI=1/C10H14N6O/c11-9-8-10(13-4-12-9)16(5-14-8)7-2-1-6(3-7)15-17/h4-7,15,17H,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)=49.1124 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 234.263 g/mol  logS: -1.64699  SlogP: 0.5764  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0924803  Sterimol/B1: 2.44503  Sterimol/B2: 2.89564  Sterimol/B3: 4.13228
  Sterimol/B4: 5.60808  Sterimol/L: 13.3901 
 
 Surface and Volume Properties
  Accessible surface: 435.767  Positive charged surface: 340.221  Negative charged surface: 95.5459  Volume: 213
  Hydrophobic surface: 198.656  Hydrophilic surface: 237.111
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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.