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PUBCHEM-ZINC06583654

 MMsINC code: MMs03808895
Type: Neutral
Formula: C15H15N3
SMILES:   n1c2c(cccc2)c(NCCN)c2c1cccc2
InChI:   InChI=1/C15H15N3/c16-9-10-17-15-11-5-1-3-7-13(11)18-14-8-4-2-6-12(14)15/h1-8H,9-10,16H2,(H,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=116.729 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 237.306 g/mol  logS: -3.30792  SlogP: 2.7586  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.066141  Sterimol/B1: 2.43696  Sterimol/B2: 2.63283  Sterimol/B3: 3.24929
  Sterimol/B4: 9.6425  Sterimol/L: 12.1821 
 
 Surface and Volume Properties
  Accessible surface: 456.836  Positive charged surface: 296.557  Negative charged surface: 153.128  Volume: 241.5
  Hydrophobic surface: 346.576  Hydrophilic surface: 110.26
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs03808896
PUBCHEM-ZINC06583654