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NCID-ZINC01627672

 MMsINC code: MMs02273713
Type: Neutral
Formula: C11H13N3O
SMILES:   O(C)c1ccc(cc1)CCn1ncnc1
InChI:   InChI=1/C11H13N3O/c1-15-11-4-2-10(3-5-11)6-7-14-9-12-8-13-14/h2-5,8-9H,6-7H2,1H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.0029 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 203.245 g/mol  logS: -1.75714  SlogP: 1.79577  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040459  Sterimol/B1: 2.49084  Sterimol/B2: 2.8932  Sterimol/B3: 3.25396
  Sterimol/B4: 4.58833  Sterimol/L: 15.1593 
 
 Surface and Volume Properties
  Accessible surface: 437.349  Positive charged surface: 324.394  Negative charged surface: 112.955  Volume: 206
  Hydrophobic surface: 354.064  Hydrophilic surface: 83.285
 
 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.