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PUBCHEM-ZINC00272282

 MMsINC code: MMs02648729
Type: Neutral
Formula: C10H6N4O2
SMILES:   OC(=O)c1ccccc1NN=C(C#N)C#N
InChI:   InChI=1/C10H6N4O2/c11-5-7(6-12)13-14-9-4-2-1-3-8(9)10(15)16/h1-4,14H,(H,15,16)

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Potential Energy
Epot(MMFF94)=68.116 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.184 g/mol  logS: -2.26195  SlogP: 1.19987  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00110295  Sterimol/B1: 2.15533  Sterimol/B2: 2.19802  Sterimol/B3: 3.41773
  Sterimol/B4: 6.42845  Sterimol/L: 12.5491 
 
 Surface and Volume Properties
  Accessible surface: 414.943  Positive charged surface: 209.578  Negative charged surface: 205.365  Volume: 189.375
  Hydrophobic surface: 160.12  Hydrophilic surface: 254.823
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 5  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


MMs02648730
PUBCHEM-ZINC00272282