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COMGENEX-ZINC06690349

 MMsINC code: MMs01185677
Type: Neutral
Formula: C14H17N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC)CCNC(=O)C
InChI:   InChI=1/C14H17N3O3/c1-3-17-12-5-4-10(14(19)20)8-11(12)16-13(17)6-7-15-9(2)18/h4-5,8H,3,6-7H2,1-2H3,(H,15,18)(H,19,20)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=27.5952 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.308 g/mol  logS: -2.04198  SlogP: 1.69937  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0502968  Sterimol/B1: 2.48837  Sterimol/B2: 2.99879  Sterimol/B3: 3.95226
  Sterimol/B4: 6.96478  Sterimol/L: 17.0624 
 
 Surface and Volume Properties
  Accessible surface: 519.387  Positive charged surface: 329.041  Negative charged surface: 190.345  Volume: 262.5
  Hydrophobic surface: 317.866  Hydrophilic surface: 201.521
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs01185678
COMGENEX-ZINC06690349