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PUBCHEM-ZINC05844907

 MMsINC code: MMs03412995
Type: Neutral
Formula: C10H12N6O
SMILES:   O(CC)Cn1c2ncnc(N)c2c(C#N)c1N
InChI:   InChI=1/C10H12N6O/c1-2-17-5-16-9(13)6(3-11)7-8(12)14-4-15-10(7)16/h4H,2,5,13H2,1H3,(H2,12,14,15)

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Potential Energy
Epot(MMFF94)=29.8187 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 232.247 g/mol  logS: -2.29927  SlogP: 0.727784  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0741804  Sterimol/B1: 2.10524  Sterimol/B2: 4.29079  Sterimol/B3: 4.89899
  Sterimol/B4: 5.50577  Sterimol/L: 13.4214 
 
 Surface and Volume Properties
  Accessible surface: 448.331  Positive charged surface: 312.199  Negative charged surface: 130.915  Volume: 213.125
  Hydrophobic surface: 177.943  Hydrophilic surface: 270.388
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.