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KEYORGANICS-ZINC01386109

 MMsINC code: MMs02096404
Type: Neutral
Formula: C15H15N3O
SMILES:   O=C1NC=CC=C1c1nc2c(n1CCC)cccc2
InChI:   InChI=1/C15H15N3O/c1-2-10-18-13-8-4-3-7-12(13)17-14(18)11-6-5-9-16-15(11)19/h3-9H,2,10H2,1H3,(H,16,19)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=53.2597 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.305 g/mol  logS: -3.14234  SlogP: 2.7396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.114516  Sterimol/B1: 2.03319  Sterimol/B2: 3.32296  Sterimol/B3: 4.10912
  Sterimol/B4: 8.44753  Sterimol/L: 13.7008 
 
 Surface and Volume Properties
  Accessible surface: 475.677  Positive charged surface: 279.861  Negative charged surface: 195.816  Volume: 250
  Hydrophobic surface: 365.438  Hydrophilic surface: 110.239
 
 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.