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MAYBRIDGE-ZINC00073405

 MMsINC code: MMs02127701
Type: Tautomer
Formula: C10H15N5
SMILES:   N(C(NC(N)=N)=N)c1ccc(cc1)CC
InChI:   InChI=1/C10H15N5/c1-2-7-3-5-8(6-4-7)14-10(13)15-9(11)12/h3-6H,2H2,1H3,(H6,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=7.22328 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.265 g/mol  logS: -3.15337  SlogP: 1.07871  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0497132  Sterimol/B1: 2.43762  Sterimol/B2: 2.67674  Sterimol/B3: 3.84342
  Sterimol/B4: 5.08582  Sterimol/L: 14.7865 
 
 Surface and Volume Properties
  Accessible surface: 435.843  Positive charged surface: 299.279  Negative charged surface: 136.564  Volume: 206.625
  Hydrophobic surface: 218.443  Hydrophilic surface: 217.4
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  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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Parent related molecule:


MMs02127700
MAYBRIDGE-ZINC00073405