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IBS-ZINC05053783

 MMsINC code: MMs01919504
Type: Neutral
Formula: C14H14N4O3
SMILES:   O(C)c1ccc(cc1)/C(=N/NC(=O)C1=NNC(=O)C=C1)/C
InChI:   InChI=1/C14H14N4O3/c1-9(10-3-5-11(21-2)6-4-10)15-18-14(20)12-7-8-13(19)17-16-12/h3-8H,1-2H3,(H,17,19)(H,18,20)/b15-9-

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Potential Energy
Epot(MMFF94)=125.157 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 286.291 g/mol  logS: -3.49206  SlogP: 0.5774  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0353633  Sterimol/B1: 2.31712  Sterimol/B2: 2.71357  Sterimol/B3: 3.2604
  Sterimol/B4: 8.93722  Sterimol/L: 14.8388 
 
 Surface and Volume Properties
  Accessible surface: 517.046  Positive charged surface: 313.704  Negative charged surface: 203.342  Volume: 261.875
  Hydrophobic surface: 346.303  Hydrophilic surface: 170.743
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  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.