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PUBCHEM-ZINC06535282

 MMsINC code: MMs03786428
Type: Neutral
Formula: C14H17N7
SMILES:   N(NNc1ccc(cc1)C(N)=N)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C14H17N7/c15-13(16)9-1-5-11(6-2-9)19-21-20-12-7-3-10(4-8-12)14(17)18/h1-8,19-21H,(H3,15,16)(H3,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=81.1777 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 283.339 g/mol  logS: -3.40661  SlogP: 1.19834  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.040102  Sterimol/B1: 2.28729  Sterimol/B2: 2.49846  Sterimol/B3: 4.19752
  Sterimol/B4: 4.29849  Sterimol/L: 18.7825 
 
 Surface and Volume Properties
  Accessible surface: 534.289  Positive charged surface: 324.8  Negative charged surface: 209.489  Volume: 271.875
  Hydrophobic surface: 254.189  Hydrophilic surface: 280.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 3  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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Ions/Tautomers related molecules


MMs03786429
PUBCHEM-ZINC06535282