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NCID-ZINC01676508

 MMsINC code: MMs02311688
Type: Neutral
Formula: C10H13N3
SMILES:   N(=NN1CCCC1)c1ccccc1
InChI:   InChI=1/C10H13N3/c1-2-6-10(7-3-1)11-12-13-8-4-5-9-13/h1-3,6-7H,4-5,8-9H2/b12-11+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=43.0715 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 175.235 g/mol  logS: -1.77907  SlogP: 2.7811  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0250276  Sterimol/B1: 2.75498  Sterimol/B2: 2.93492  Sterimol/B3: 3.55624
  Sterimol/B4: 4.05656  Sterimol/L: 13.452 
 
 Surface and Volume Properties
  Accessible surface: 412.076  Positive charged surface: 279.033  Negative charged surface: 133.043  Volume: 182.875
  Hydrophobic surface: 410.923  Hydrophilic surface: 1.153
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules: no related molecules available.