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PUBCHEM-ZINC00386940

 MMsINC code: MMs02670507
Type: Neutral
Formula: C13H15N3
SMILES:   [nH]1c2c(nc1CN1CCC=CC1)cccc2
InChI:   InChI=1/C13H15N3/c1-4-8-16(9-5-1)10-13-14-11-6-2-3-7-12(11)15-13/h1-4,6-7H,5,8-10H2,(H,14,15)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=35.6505 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 213.284 g/mol  logS: -2.04443  SlogP: 2.5912  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0854276  Sterimol/B1: 2.37342  Sterimol/B2: 3.42743  Sterimol/B3: 4.40136
  Sterimol/B4: 4.42615  Sterimol/L: 13.7758 
 
 Surface and Volume Properties
  Accessible surface: 445.847  Positive charged surface: 304.714  Negative charged surface: 141.134  Volume: 219
  Hydrophobic surface: 362.047  Hydrophilic surface: 83.8
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  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


MMs02670508
PUBCHEM-ZINC00386940