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OAKWOOD-ZINC04294489

 MMsINC code: MMs02552120
Type: Neutral
Formula: C17H15N3O2
SMILES:   OC(=O)c1c2c(nc(c1)C1CC1)n(nc2C)-c1ccccc1
InChI:   InChI=1/C17H15N3O2/c1-10-15-13(17(21)22)9-14(11-7-8-11)18-16(15)20(19-10)12-5-3-2-4-6-12/h2-6,9,11H,7-8H2,1H3,(H,21,22)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=95.5604 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 293.326 g/mol  logS: -4.26207  SlogP: 3.30452  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0551975  Sterimol/B1: 2.18914  Sterimol/B2: 2.81305  Sterimol/B3: 3.4793
  Sterimol/B4: 9.91921  Sterimol/L: 13.8466 
 
 Surface and Volume Properties
  Accessible surface: 526.561  Positive charged surface: 305.874  Negative charged surface: 215.203  Volume: 282.5
  Hydrophobic surface: 390.067  Hydrophilic surface: 136.494
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02552121
OAKWOOD-ZINC04294489