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PUBCHEM-ZINC06059159

 MMsINC code: MMs03517562
Type: Neutral
Formula: C12H15N3
SMILES:   [nH]1cc(c2cccnc12)C1CCNCC1
InChI:   InChI=1/C12H15N3/c1-2-10-11(8-15-12(10)14-5-1)9-3-6-13-7-4-9/h1-2,5,8-9,13H,3-4,6-7H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.6172 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.273 g/mol  logS: -2.35517  SlogP: 2.0299  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.127009  Sterimol/B1: 2.49001  Sterimol/B2: 3.61796  Sterimol/B3: 3.63007
  Sterimol/B4: 5.95372  Sterimol/L: 13.0219 
 
 Surface and Volume Properties
  Accessible surface: 411.413  Positive charged surface: 318.541  Negative charged surface: 88.1252  Volume: 207.125
  Hydrophobic surface: 318.554  Hydrophilic surface: 92.859
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs03517563
PUBCHEM-ZINC06059159