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PUBCHEM-ZINC04772347

 MMsINC code: MMs03168765
Type: Neutral
Formula: C10H8N4O2
SMILES:   OC(=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)/b14-13+

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Potential Energy
Epot(MMFF94)=39.6069 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 216.2 g/mol  logS: -2.45304  SlogP: 2.5233  Reactive groups: 0
 
 Topological Properties
  Globularity: 1.73481e-07  Sterimol/B1: 2.097  Sterimol/B2: 2.09867  Sterimol/B3: 2.68176
  Sterimol/B4: 4.88379  Sterimol/L: 15.0835 
 
 Surface and Volume Properties
  Accessible surface: 426.153  Positive charged surface: 254.756  Negative charged surface: 171.397  Volume: 192.25
  Hydrophobic surface: 241.589  Hydrophilic surface: 184.564
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  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


MMs03168766
PUBCHEM-ZINC04772347