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PUBCHEM-ZINC01439373

 MMsINC code: MMs02805804
Type: Neutral
Formula: C10H11N3
SMILES:   [nH]1cc(c2c1cccc2)CC(N)=N
InChI:   InChI=1/C10H11N3/c11-10(12)5-7-6-13-9-4-2-1-3-8(7)9/h1-4,6,13H,5H2,(H3,11,12)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=29.2071 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 173.219 g/mol  logS: -2.18913  SlogP: 1.64634  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0885217  Sterimol/B1: 2.53551  Sterimol/B2: 2.81244  Sterimol/B3: 3.64264
  Sterimol/B4: 6.13962  Sterimol/L: 11.5764 
 
 Surface and Volume Properties
  Accessible surface: 375.184  Positive charged surface: 232.493  Negative charged surface: 139.643  Volume: 173.375
  Hydrophobic surface: 220.827  Hydrophilic surface: 154.357
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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


MMs02805805
PUBCHEM-ZINC01439373