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CHEMBLOCK-ZINC00034252

 MMsINC code: MMs00486576
Type: Neutral
Formula: C13H15N3O
SMILES:   O=C(Nc1nc2nc(cc(c2cc1)C)C)CC
InChI:   InChI=1/C13H15N3O/c1-4-12(17)15-11-6-5-10-8(2)7-9(3)14-13(10)16-11/h5-7H,4H2,1-3H3,(H,14,15,16,17)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.5884 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.283 g/mol  logS: -3.93469  SlogP: 2.59514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0161443  Sterimol/B1: 2.43147  Sterimol/B2: 2.5081  Sterimol/B3: 4.04445
  Sterimol/B4: 5.87113  Sterimol/L: 14.3165 
 
 Surface and Volume Properties
  Accessible surface: 468.821  Positive charged surface: 308.165  Negative charged surface: 156.093  Volume: 228.125
  Hydrophobic surface: 363.208  Hydrophilic surface: 105.613
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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.