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PUBCHEM-ZINC05844937

 MMsINC code: MMs03413014
Type: Neutral
Formula: C10H11N5O
SMILES:   O(CC)Cn1cc(c2c1ncnc2N)C#N
InChI:   InChI=1/C10H11N5O/c1-2-16-6-15-4-7(3-11)8-9(12)13-5-14-10(8)15/h4-5H,2,6H2,1H3,(H2,12,13,14)

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Potential Energy
Epot(MMFF94)=22.5898 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 217.232 g/mol  logS: -2.26713  SlogP: 1.14558  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0165623  Sterimol/B1: 2.37638  Sterimol/B2: 2.38279  Sterimol/B3: 5.08374
  Sterimol/B4: 5.61446  Sterimol/L: 13.9827 
 
 Surface and Volume Properties
  Accessible surface: 434.791  Positive charged surface: 305.849  Negative charged surface: 123.256  Volume: 207.375
  Hydrophobic surface: 193.094  Hydrophilic surface: 241.697
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.