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IBS-ZINC02215111

 MMsINC code: MMs01805329
Type: Neutral
Formula: C12H11N5O
SMILES:   O=C1NC(=NC(=C1C#N)c1ccc(cc1)C)NN
InChI:   InChI=1/C12H11N5O/c1-7-2-4-8(5-3-7)10-9(6-13)11(18)16-12(15-10)17-14/h2-5H,14H2,1H3,(H2,15,16,17,18)

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Potential Energy
Epot(MMFF94)=44.3281 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 241.254 g/mol  logS: -3.52132  SlogP: 0.178804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0432744  Sterimol/B1: 2.77019  Sterimol/B2: 2.90528  Sterimol/B3: 3.88216
  Sterimol/B4: 6.32706  Sterimol/L: 13.0004 
 
 Surface and Volume Properties
  Accessible surface: 452.316  Positive charged surface: 270.533  Negative charged surface: 181.783  Volume: 222.625
  Hydrophobic surface: 210.493  Hydrophilic surface: 241.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.