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ASINEX-ZINC00045312

 MMsINC code: MMs00063924
Type: Neutral
Formula: C11H9N5O3
SMILES:   O=C(N\N=C\c1cc([N+](=O)[O-])ccc1)c1[nH]ncc1
InChI:   InChI=1/C11H9N5O3/c17-11(10-4-5-12-14-10)15-13-7-8-2-1-3-9(6-8)16(18)19/h1-7H,(H,12,14)(H,15,17)/b13-7+

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Potential Energy
Epot(MMFF94)=74.2379 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: 3.23619e-07  Sterimol/B1: 2.09743  Sterimol/B2: 2.09902  Sterimol/B3: 2.55107
  Sterimol/B4: 6.17849  Sterimol/L: 17.3333 
 
 Surface and Volume Properties
  Accessible surface: 471.157  Positive charged surface: 235.952  Negative charged surface: 235.205  Volume: 220.625
  Hydrophobic surface: 247.992  Hydrophilic surface: 223.165
 
 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.