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COMGENEX-ZINC06690737

 MMsINC code: MMs01186248
Type: Neutral
Formula: C15H19N3O4
SMILES:   O(CCn1c2c(nc1C(NC(=O)C)C)cc(cc2)C(O)=O)C
InChI:   InChI=1/C15H19N3O4/c1-9(16-10(2)19)14-17-12-8-11(15(20)21)4-5-13(12)18(14)6-7-22-3/h4-5,8-9H,6-7H2,1-3H3,(H,16,19)(H,20,21)/t9-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.0414 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 305.334 g/mol  logS: -2.12315  SlogP: 1.9399  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.139619  Sterimol/B1: 2.29118  Sterimol/B2: 3.38613  Sterimol/B3: 6.25347
  Sterimol/B4: 8.5834  Sterimol/L: 15.4485 
 
 Surface and Volume Properties
  Accessible surface: 568.108  Positive charged surface: 382.731  Negative charged surface: 185.377  Volume: 289.125
  Hydrophobic surface: 379.629  Hydrophilic surface: 188.479
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs01186249
COMGENEX-ZINC06690737