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IBS-ZINC00487478

 MMsINC code: MMs01737115
Type: Neutral
Formula: C13H15N3O3
SMILES:   OC(=O)c1[nH]c2c(cccc2)c1NC(=O)NC(C)C
InChI:   InChI=1/C13H15N3O3/c1-7(2)14-13(19)16-10-8-5-3-4-6-9(8)15-11(10)12(17)18/h3-7,15H,1-2H3,(H,17,18)(H2,14,16,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=20.8207 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.281 g/mol  logS: -2.49483  SlogP: 2.396  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598874  Sterimol/B1: 2.51523  Sterimol/B2: 4.50679  Sterimol/B3: 5.24595
  Sterimol/B4: 6.24073  Sterimol/L: 13.4245 
 
 Surface and Volume Properties
  Accessible surface: 484.485  Positive charged surface: 300.853  Negative charged surface: 179.037  Volume: 241.5
  Hydrophobic surface: 277.291  Hydrophilic surface: 207.194
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 3  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


MMs01737116
IBS-ZINC00487478