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COMGENEX-ZINC06690735

 MMsINC code: MMs01186244
Type: Neutral
Formula: C14H17N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC)C(NC(=O)C)C
InChI:   InChI=1/C14H17N3O3/c1-4-17-12-6-5-10(14(19)20)7-11(12)16-13(17)8(2)15-9(3)18/h5-8H,4H2,1-3H3,(H,15,18)(H,19,20)/t8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.0728 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.308 g/mol  logS: -2.30772  SlogP: 2.3134  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.088423  Sterimol/B1: 2.45173  Sterimol/B2: 3.47232  Sterimol/B3: 3.69868
  Sterimol/B4: 8.02316  Sterimol/L: 15.4781 
 
 Surface and Volume Properties
  Accessible surface: 511.032  Positive charged surface: 314.437  Negative charged surface: 196.594  Volume: 263
  Hydrophobic surface: 306.035  Hydrophilic surface: 204.997
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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


MMs01186245
COMGENEX-ZINC06690735