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ENAMINE-ZINC03285889

 MMsINC code: MMs01350529
Type: Neutral
Formula: C9H12N4
SMILES:   n1c(cc(nc1N(CC)C#N)C)C
InChI:   InChI=1/C9H12N4/c1-4-13(6-10)9-11-7(2)5-8(3)12-9/h5H,4H2,1-3H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-5.453 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 176.223 g/mol  logS: -2.20421  SlogP: 1.40082  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0754104  Sterimol/B1: 2.09098  Sterimol/B2: 3.46145  Sterimol/B3: 4.46109
  Sterimol/B4: 5.70103  Sterimol/L: 10.9311 
 
 Surface and Volume Properties
  Accessible surface: 401.314  Positive charged surface: 261.9  Negative charged surface: 139.414  Volume: 183.125
  Hydrophobic surface: 295.452  Hydrophilic surface: 105.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 3  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.