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PUBCHEM-ZINC05817637

 MMsINC code: MMs03396907
Type: Neutral
Formula: C12H14N4O2
SMILES:   O(CC)c1ccc(N=Nc2c([nH]nc2O)C)cc1
InChI:   InChI=1/C12H14N4O2/c1-3-18-10-6-4-9(5-7-10)14-15-11-8(2)13-16-12(11)17/h4-7H,3H2,1-2H3,(H2,13,16,17)/b15-14+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=58.7275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 246.27 g/mol  logS: -2.35401  SlogP: 3.23782  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0103083  Sterimol/B1: 2.38241  Sterimol/B2: 2.50674  Sterimol/B3: 3.61125
  Sterimol/B4: 5.28181  Sterimol/L: 15.897 
 
 Surface and Volume Properties
  Accessible surface: 494.782  Positive charged surface: 313.326  Negative charged surface: 181.456  Volume: 232.75
  Hydrophobic surface: 334.986  Hydrophilic surface: 159.796
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs03396908
PUBCHEM-ZINC05817637