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OAKWOOD-ZINC04243805

 MMsINC code: MMs02549109
Type: Neutral
Formula: C16H15N3O2
SMILES:   OC(=O)c1cc2nc([nH]c2cc1)CCc1ccc(N)cc1
InChI:   InChI=1/C16H15N3O2/c17-12-5-1-10(2-6-12)3-8-15-18-13-7-4-11(16(20)21)9-14(13)19-15/h1-2,4-7,9H,3,8,17H2,(H,18,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=48.9331 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 281.315 g/mol  logS: -3.19108  SlogP: 2.62844  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0196236  Sterimol/B1: 2.097  Sterimol/B2: 3.38433  Sterimol/B3: 3.89154
  Sterimol/B4: 4.97696  Sterimol/L: 18.6644 
 
 Surface and Volume Properties
  Accessible surface: 534.768  Positive charged surface: 334.808  Negative charged surface: 199.96  Volume: 266.375
  Hydrophobic surface: 331.784  Hydrophilic surface: 202.984
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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


MMs02549110
OAKWOOD-ZINC04243805