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IFLAB-ZINC04570008

 MMsINC code: MMs02060317
Type: Neutral
Formula: C14H15N3O3
SMILES:   O=C1N(C=CN(CC(=O)N)C1=O)c1cccc(C)c1C
InChI:   InChI=1/C14H15N3O3/c1-9-4-3-5-11(10(9)2)17-7-6-16(8-12(15)18)13(19)14(17)20/h3-7H,8H2,1-2H3,(H2,15,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=110.462 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.292 g/mol  logS: -2.64867  SlogP: 0.43514  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0674157  Sterimol/B1: 2.31452  Sterimol/B2: 3.57051  Sterimol/B3: 4.02418
  Sterimol/B4: 6.11296  Sterimol/L: 14.7067 
 
 Surface and Volume Properties
  Accessible surface: 486.826  Positive charged surface: 285.048  Negative charged surface: 201.778  Volume: 253
  Hydrophobic surface: 310.976  Hydrophilic surface: 175.85
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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: no related molecules available.