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NCID-ZINC01562383

 MMsINC code: MMs02224363
Type: Neutral
Formula: C14H15N5O
SMILES:   O=C1N=C(Nc2ccc(cc2C)C)c2c(n(nc2)C)N1
InChI:   InChI=1/C14H15N5O/c1-8-4-5-11(9(2)6-8)16-12-10-7-15-19(3)13(10)18-14(20)17-12/h4-7H,1-3H3,(H2,16,17,18,20)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=62.0225 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 269.308 g/mol  logS: -3.13223  SlogP: 2.80034  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0228263  Sterimol/B1: 2.53978  Sterimol/B2: 2.76728  Sterimol/B3: 3.69394
  Sterimol/B4: 5.93938  Sterimol/L: 15.6074 
 
 Surface and Volume Properties
  Accessible surface: 497.854  Positive charged surface: 325.86  Negative charged surface: 171.995  Volume: 254
  Hydrophobic surface: 387.042  Hydrophilic surface: 110.812
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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.