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COMGENEX-ZINC06690500

 MMsINC code: MMs01185913
Type: Neutral
Formula: C15H19N3O3
SMILES:   OC(=O)c1cc2nc(n(c2cc1)CC)CNC(=O)CCC
InChI:   InChI=1/C15H19N3O3/c1-3-5-14(19)16-9-13-17-11-8-10(15(20)21)6-7-12(11)18(13)4-2/h6-8H,3-5,9H2,1-2H3,(H,16,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=19.1583 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 289.335 g/mol  logS: -2.6975  SlogP: 2.7035  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0621947  Sterimol/B1: 2.24281  Sterimol/B2: 3.78079  Sterimol/B3: 4.97738
  Sterimol/B4: 5.90941  Sterimol/L: 18.1639 
 
 Surface and Volume Properties
  Accessible surface: 545.155  Positive charged surface: 357.319  Negative charged surface: 187.836  Volume: 280.125
  Hydrophobic surface: 331.162  Hydrophilic surface: 213.993
 
 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


MMs01185914
COMGENEX-ZINC06690500