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AURORAFEINCHEMIE-ZINC00087667

 MMsINC code: MMs00445786
Type: Neutral
Formula: C10H10N4
SMILES:   n1nc(N)cc(N)c1-c1ccccc1
InChI:   InChI=1/C10H10N4/c11-8-6-9(12)13-14-10(8)7-4-2-1-3-5-7/h1-6H,(H4,11,12,13)

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=74.7795 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 186.218 g/mol  logS: -2.26776  SlogP: 1.308  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0363049  Sterimol/B1: 2.61908  Sterimol/B2: 2.69415  Sterimol/B3: 3.52977
  Sterimol/B4: 4.24507  Sterimol/L: 12.8298 
 
 Surface and Volume Properties
  Accessible surface: 386.343  Positive charged surface: 228.751  Negative charged surface: 154.32  Volume: 179.125
  Hydrophobic surface: 221.906  Hydrophilic surface: 164.437
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 2  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.