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AURORAFEINCHEMIE-ZINC03958451

 MMsINC code: MMs00459654
Type: Neutral
Formula: C10H10N4
SMILES:   n1nc(NN)ccc1-c1ccccc1
InChI:   InChI=1/C10H10N4/c11-12-10-7-6-9(13-14-10)8-4-2-1-3-5-8/h1-7H,11H2,(H,12,14)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=82.0217 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.218 g/mol  logS: -2.52681  SlogP: 1.4292  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00193471  Sterimol/B1: 2.1242  Sterimol/B2: 2.18087  Sterimol/B3: 3.60091
  Sterimol/B4: 4.03869  Sterimol/L: 13.87 
 
 Surface and Volume Properties
  Accessible surface: 391.802  Positive charged surface: 211.848  Negative charged surface: 174.419  Volume: 181.5
  Hydrophobic surface: 249.031  Hydrophilic surface: 142.771
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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: no related molecules available.