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CHEMBRIDGE-ZINC00073108

 MMsINC code: MMs00586159
Type: Tautomer
Formula: C10H15N5
SMILES:   N(C(NC(N)=N)=N)c1ccc(cc1C)C
InChI:   InChI=1/C10H15N5/c1-6-3-4-8(7(2)5-6)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)=13.879 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 205.265 g/mol  logS: -2.79862  SlogP: 1.13318  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0205412  Sterimol/B1: 2.52993  Sterimol/B2: 2.57068  Sterimol/B3: 2.90925
  Sterimol/B4: 5.79546  Sterimol/L: 14.2185 
 
 Surface and Volume Properties
  Accessible surface: 426.834  Positive charged surface: 289.038  Negative charged surface: 137.796  Volume: 203
  Hydrophobic surface: 243.435  Hydrophilic surface: 183.399
 
 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:


MMs00586158
CHEMBRIDGE-ZINC00073108