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CHEMBRIDGE-ZINC00289662

 MMsINC code: MMs00601877
Type: Neutral
Formula: C15H15N3O3
SMILES:   Oc1cc(ccc1)\C=N\N1C(=O)C(C(=O)N)=C(C=C1C)C
InChI:   InChI=1/C15H15N3O3/c1-9-6-10(2)18(15(21)13(9)14(16)20)17-8-11-4-3-5-12(19)7-11/h3-8,19H,1-2H3,(H2,16,20)/b17-8+

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Potential Energy
Epot(MMFF94)=80.2155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 285.303 g/mol  logS: -3.15425  SlogP: 1.2739  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0471343  Sterimol/B1: 2.80982  Sterimol/B2: 3.67483  Sterimol/B3: 4.73815
  Sterimol/B4: 5.70645  Sterimol/L: 15.1522 
 
 Surface and Volume Properties
  Accessible surface: 514.235  Positive charged surface: 312.68  Negative charged surface: 201.556  Volume: 266.875
  Hydrophobic surface: 338.488  Hydrophilic surface: 175.747
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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.