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PUBCHEM-ZINC02611564

 MMsINC code: MMs02907017
Type: Neutral
Formula: C13H15N3O
SMILES:   OCCCNc1ncnc(c1)-c1ccccc1
InChI:   InChI=1/C13H15N3O/c17-8-4-7-14-13-9-12(15-10-16-13)11-5-2-1-3-6-11/h1-3,5-6,9-10,17H,4,7-8H2,(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.4641 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.283 g/mol  logS: -2.78987  SlogP: 1.9379  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0119281  Sterimol/B1: 2.37361  Sterimol/B2: 2.37719  Sterimol/B3: 2.86394
  Sterimol/B4: 7.80818  Sterimol/L: 15.2129 
 
 Surface and Volume Properties
  Accessible surface: 478.712  Positive charged surface: 322.717  Negative charged surface: 150.46  Volume: 231.625
  Hydrophobic surface: 327.228  Hydrophilic surface: 151.484
 
 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.