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PUBCHEM-ZINC04689003

 MMsINC code: MMs03156888
Type: Neutral
Formula: C13H15N3O2
SMILES:   O(C)c1ccc(OC)cc1CNc1ncccn1
InChI:   InChI=1/C13H15N3O2/c1-17-11-4-5-12(18-2)10(8-11)9-16-13-14-6-3-7-15-13/h3-8H,9H2,1-2H3,(H,14,15,16)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.3196 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.282 g/mol  logS: -2.5546  SlogP: 2.3723  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0630322  Sterimol/B1: 2.43632  Sterimol/B2: 3.48653  Sterimol/B3: 3.73265
  Sterimol/B4: 7.70907  Sterimol/L: 15.2169 
 
 Surface and Volume Properties
  Accessible surface: 495.824  Positive charged surface: 400.879  Negative charged surface: 94.9447  Volume: 240.625
  Hydrophobic surface: 429.71  Hydrophilic surface: 66.114
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.