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NCID-ZINC01638002

 MMsINC code: MMs02280691
Type: Neutral
Formula: C14H17N3O3
SMILES:   OC(=O)C(NC(=O)C(N)C)Cc1c2c([nH]c1)cccc2
InChI:   InChI=1/C14H17N3O3/c1-8(15)13(18)17-12(14(19)20)6-9-7-16-11-5-3-2-4-10(9)11/h2-5,7-8,12,16H,6,15H2,1H3,(H,17,18)(H,19,20)/t8-,12+/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.9958 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 275.308 g/mol  logS: -1.89679  SlogP: 0.62697  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.196837  Sterimol/B1: 2.52962  Sterimol/B2: 2.92473  Sterimol/B3: 4.24995
  Sterimol/B4: 7.79518  Sterimol/L: 11.6444 
 
 Surface and Volume Properties
  Accessible surface: 480.469  Positive charged surface: 304.081  Negative charged surface: 173.5  Volume: 262.125
  Hydrophobic surface: 252.494  Hydrophilic surface: 227.975
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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: no related molecules available.