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ASINEX-ZINC00208727

 MMsINC code: MMs00092674
Type: Neutral
Formula: C15H13N3O
SMILES:   O=C1n2ncc(c2NC2=C1CCC2)-c1ccccc1
InChI:   InChI=1/C15H13N3O/c19-15-11-7-4-8-13(11)17-14-12(9-16-18(14)15)10-5-2-1-3-6-10/h1-3,5-6,9,17H,4,7-8H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=85.735 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -3.48059  SlogP: 3.0538  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0491241  Sterimol/B1: 2.73424  Sterimol/B2: 2.90009  Sterimol/B3: 3.0731
  Sterimol/B4: 6.3109  Sterimol/L: 13.5691 
 
 Surface and Volume Properties
  Accessible surface: 465.546  Positive charged surface: 279.788  Negative charged surface: 185.757  Volume: 240
  Hydrophobic surface: 389.362  Hydrophilic surface: 76.184
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.