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IFLAB-ZINC04478388

 MMsINC code: MMs02052105
Type: Neutral
Formula: C15H15N3O3
SMILES:   O=C1N(C)C(=O)N(C)C(NC(=O)\C=C/c2ccccc2)=C1
InChI:   InChI=1/C15H15N3O3/c1-17-12(10-14(20)18(2)15(17)21)16-13(19)9-8-11-6-4-3-5-7-11/h3-10H,1-2H3,(H,16,19)/b9-8-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.1638 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.303 g/mol  logS: -3.00212  SlogP: 1.1812  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.153648  Sterimol/B1: 2.38643  Sterimol/B2: 4.23455  Sterimol/B3: 5.61611
  Sterimol/B4: 6.05446  Sterimol/L: 13.663 
 
 Surface and Volume Properties
  Accessible surface: 506.526  Positive charged surface: 334.632  Negative charged surface: 171.894  Volume: 265.5
  Hydrophobic surface: 405.694  Hydrophilic surface: 100.832
 
 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.