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APOLLO-ZINC00153979

 MMsINC code: MMs00044196
Type: Neutral
Formula: C13H15N3O
SMILES:   O=C(N1CCNCC1)c1cc2[nH]ccc2cc1
InChI:   InChI=1/C13H15N3O/c17-13(16-7-5-14-6-8-16)11-2-1-10-3-4-15-12(10)9-11/h1-4,9,14-15H,5-8H2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=72.6163 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.283 g/mol  logS: -1.6307  SlogP: 1.2133  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0888665  Sterimol/B1: 2.62395  Sterimol/B2: 2.89127  Sterimol/B3: 3.77093
  Sterimol/B4: 5.49577  Sterimol/L: 13.4883 
 
 Surface and Volume Properties
  Accessible surface: 445.735  Positive charged surface: 302.485  Negative charged surface: 136.428  Volume: 225.5
  Hydrophobic surface: 331.957  Hydrophilic surface: 113.778
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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


MMs00044197
APOLLO-ZINC00153979