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COMGENEX-ZINC06690166

 MMsINC code: MMs01185438
Type: Neutral
Formula: C15H19N3O4
SMILES:   O(CC(=O)NCCc1nc2cc(ccc2n1CC)C(O)=O)C
InChI:   InChI=1/C15H19N3O4/c1-3-18-12-5-4-10(15(20)21)8-11(12)17-13(18)6-7-16-14(19)9-22-2/h4-5,8H,3,6-7,9H2,1-2H3,(H,16,19)(H,20,21)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=49.7749 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.334 g/mol  logS: -2.17726  SlogP: 1.32587  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0414552  Sterimol/B1: 2.5108  Sterimol/B2: 2.56547  Sterimol/B3: 4.26163
  Sterimol/B4: 7.25602  Sterimol/L: 19.2008 
 
 Surface and Volume Properties
  Accessible surface: 570.431  Positive charged surface: 399.634  Negative charged surface: 170.796  Volume: 288.75
  Hydrophobic surface: 360.808  Hydrophilic surface: 209.623
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01185439
COMGENEX-ZINC06690166