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CHEMBRIDGE-ZINC00470763

 MMsINC code: MMs00626759
Type: Tautomer
Formula: C10H15N5
SMILES:   N(C(NC(N)=N)=N)c1cc(C)c(cc1)C
InChI:   InChI=1/C10H15N5/c1-6-3-4-8(5-7(6)2)14-10(13)15-9(11)12/h3-5H,1-2H3,(H6,11,12,13,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=17.1772 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.265 g/mol  logS: -3.11207  SlogP: 1.13318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0513652  Sterimol/B1: 2.62797  Sterimol/B2: 3.22043  Sterimol/B3: 4.14534
  Sterimol/B4: 4.36108  Sterimol/L: 13.9642 
 
 Surface and Volume Properties
  Accessible surface: 426.665  Positive charged surface: 287.896  Negative charged surface: 138.769  Volume: 203.25
  Hydrophobic surface: 232.261  Hydrophilic surface: 194.404
 
 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:


MMs00626758
CHEMBRIDGE-ZINC00470763