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PUBCHEM-ZINC01437470

 MMsINC code: MMs02805597
Type: Neutral
Formula: C9H13N3
SMILES:   N(C)(C)c1ccc(cc1)C(N)=N
InChI:   InChI=1/C9H13N3/c1-12(2)8-5-3-7(4-6-8)9(10)11/h3-6H,1-2H3,(H3,10,11)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=45.9578 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 163.224 g/mol  logS: -1.76517  SlogP: 1.03667  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0162023  Sterimol/B1: 2.37528  Sterimol/B2: 2.51479  Sterimol/B3: 2.58042
  Sterimol/B4: 4.78442  Sterimol/L: 11.9934 
 
 Surface and Volume Properties
  Accessible surface: 367.646  Positive charged surface: 266.045  Negative charged surface: 101.601  Volume: 173.375
  Hydrophobic surface: 254.744  Hydrophilic surface: 112.902
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 1  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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Ions/Tautomers related molecules


MMs02805598
PUBCHEM-ZINC01437470