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ASINEX-ZINC04697392

 MMsINC code: MMs00360914
Type: Neutral
Formula: C11H9N5O3
SMILES:   O=C(N\N=C\c1ccc([N+](=O)[O-])cc1)c1[nH]ncc1
InChI:   InChI=1/C11H9N5O3/c17-11(10-5-6-12-14-10)15-13-7-8-1-3-9(4-2-8)16(18)19/h1-7H,(H,12,14)(H,15,17)/b13-7+

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Potential Energy
Epot(MMFF94)=77.9719 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 259.225 g/mol  logS: -2.91734  SlogP: 1.0818  Reactive groups: 0
 
 Topological Properties
  Globularity: 2.62526e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09964  Sterimol/B3: 2.53133
  Sterimol/B4: 5.22022  Sterimol/L: 17.581 
 
 Surface and Volume Properties
  Accessible surface: 470.949  Positive charged surface: 236.986  Negative charged surface: 233.963  Volume: 219.625
  Hydrophobic surface: 248.892  Hydrophilic surface: 222.057
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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.