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ASINEX-ZINC04951269

 MMsINC code: MMs00411511
Type: Neutral
Formula: C13H11IN4O3
SMILES:   Ic1ccccc1N=NNc1ccc([N+](=O)[O-])cc1OC
InChI:   InChI=1/C13H11IN4O3/c1-21-13-8-9(18(19)20)6-7-12(13)16-17-15-11-5-3-2-4-10(11)14/h2-8H,1H3,(H,15,16)

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Potential Energy
Epot(MMFF94)=86.8584 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.16 g/mol  logS: -4.8071  SlogP: 4.3188  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00308847  Sterimol/B1: 2.37196  Sterimol/B2: 2.37841  Sterimol/B3: 3.11217
  Sterimol/B4: 7.93479  Sterimol/L: 16.0859 
 
 Surface and Volume Properties
  Accessible surface: 554.154  Positive charged surface: 245.104  Negative charged surface: 309.05  Volume: 274.625
  Hydrophobic surface: 445.996  Hydrophilic surface: 108.158
 
 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.