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CHEMBRIDGE-ZINC00477084

 MMsINC code: MMs00629661
Type: Tautomer
Formula: C12H16N6
SMILES:   [nH]1cc(c2c1cccc2)CCNC(NC(N)=N)=N
InChI:   InChI=1/C12H16N6/c13-11(14)18-12(15)16-6-5-8-7-17-10-4-2-1-3-9(8)10/h1-4,7,17H,5-6H2,(H6,13,14,15,16,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-11.4296 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.302 g/mol  logS: -2.45964  SlogP: 0.71781  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0739256  Sterimol/B1: 3.23006  Sterimol/B2: 3.49518  Sterimol/B3: 4.18853
  Sterimol/B4: 5.06234  Sterimol/L: 15.6761 
 
 Surface and Volume Properties
  Accessible surface: 493.164  Positive charged surface: 329.507  Negative charged surface: 159.089  Volume: 240.625
  Hydrophobic surface: 241.773  Hydrophilic surface: 251.391
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  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: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs00629660
CHEMBRIDGE-ZINC00477084