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RSCI-ZINC00165431

 MMsINC code: MMs03911579
Type: Neutral
Formula: C15H13N3O
SMILES:   O=C1n2nc(cc2NC(=C1)c1ccccc1)C1CC1
InChI:   InChI=1/C15H13N3O/c19-15-9-12(10-4-2-1-3-5-10)16-14-8-13(11-6-7-11)17-18(14)15/h1-5,8-9,11,16H,6-7H2

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=92.6516 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 251.289 g/mol  logS: -3.31296  SlogP: 2.8673  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.016165  Sterimol/B1: 2.79828  Sterimol/B2: 3.17432  Sterimol/B3: 3.44538
  Sterimol/B4: 6.16944  Sterimol/L: 15.7829 
 
 Surface and Volume Properties
  Accessible surface: 478.104  Positive charged surface: 246.936  Negative charged surface: 231.168  Volume: 241.875
  Hydrophobic surface: 352.013  Hydrophilic surface: 126.091
 
 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.