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PUBCHEM-ZINC04772347

 MMsINC code: MMs03168766
Type: Ionized
Formula: C10H7N4O2-
SMILES:   O=C([O-])c1ccc(N=Nc2[nH]ccn2)cc1
InChI:   InChI=1/C10H8N4O2/c15-9(16)7-1-3-8(4-2-7)13-14-10-11-5-6-12-10/h1-6H,(H,11,12)(H,15,16)/p-1/b14-13+

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Potential Energy
Epot(MMFF94)=30.7721 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.192 g/mol  logS: -2.71349  SlogP: 1.1886  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0529051  Sterimol/B1: 2.43149  Sterimol/B2: 2.81448  Sterimol/B3: 3.43844
  Sterimol/B4: 4.84574  Sterimol/L: 14.3349 
 
 Surface and Volume Properties
  Accessible surface: 423.399  Positive charged surface: 221.696  Negative charged surface: 201.703  Volume: 192.125
  Hydrophobic surface: 243.688  Hydrophilic surface: 179.711
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  Acid groups: 2  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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Parent related molecule:


MMs03168765
PUBCHEM-ZINC04772347