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NCID-ZINC04805081

 MMsINC code: MMs02408955
Type: Neutral
Formula: C13H12N4O2
SMILES:   OC(=O)c1ccc(N=NN(N)c2ccccc2)cc1
InChI:   InChI=1/C13H12N4O2/c14-17(12-4-2-1-3-5-12)16-15-11-8-6-10(7-9-11)13(18)19/h1-9H,14H2,(H,18,19)/b16-15+

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Potential Energy
Epot(MMFF94)=64.2246 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 256.265 g/mol  logS: -2.9243  SlogP: 2.7638  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00108049  Sterimol/B1: 2.11829  Sterimol/B2: 2.14864  Sterimol/B3: 3.0625
  Sterimol/B4: 5.9549  Sterimol/L: 16.1826 
 
 Surface and Volume Properties
  Accessible surface: 489.44  Positive charged surface: 250.545  Negative charged surface: 238.895  Volume: 239.125
  Hydrophobic surface: 339.878  Hydrophilic surface: 149.562
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02408956
NCID-ZINC04805081