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ENAMINE-ZINC05072006

 MMsINC code: MMs01583184
Type: Tautomer
Formula: C11H13N5
SMILES:   n12c3c(nc1N=C(NC2(C)C)N)cccc3
InChI:   InChI=1/C11H13N5/c1-11(2)15-9(12)14-10-13-7-5-3-4-6-8(7)16(10)11/h3-6H,1-2H3,(H3,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=3.70722 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 215.26 g/mol  logS: -3.40362  SlogP: 1.5898  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0943616  Sterimol/B1: 2.21954  Sterimol/B2: 2.49607  Sterimol/B3: 4.42277
  Sterimol/B4: 6.14895  Sterimol/L: 12.5022 
 
 Surface and Volume Properties
  Accessible surface: 408.163  Positive charged surface: 257.098  Negative charged surface: 151.065  Volume: 205.25
  Hydrophobic surface: 224.068  Hydrophilic surface: 184.095
 
 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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Parent related molecule:


MMs01583183
ENAMINE-ZINC05072006