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PUBCHEM-ZINC05843289

 MMsINC code: MMs03412003
Type: Neutral
Formula: C12H12N4O2
SMILES:   OC(=O)c1ccccc1NNC=1C(N=NC=1C)=C
InChI:   InChI=1/C12H12N4O2/c1-7-11(8(2)14-13-7)16-15-10-6-4-3-5-9(10)12(17)18/h3-6,15-16H,1H2,2H3,(H,17,18)

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Potential Energy
Epot(MMFF94)=87.5212 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.254 g/mol  logS: -2.06078  SlogP: 2.5123  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0126993  Sterimol/B1: 2.0755  Sterimol/B2: 2.44269  Sterimol/B3: 2.69766
  Sterimol/B4: 7.337  Sterimol/L: 12.7534 
 
 Surface and Volume Properties
  Accessible surface: 447.731  Positive charged surface: 243.597  Negative charged surface: 204.134  Volume: 223
  Hydrophobic surface: 324.838  Hydrophilic surface: 122.893
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  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


MMs03412004
PUBCHEM-ZINC05843289