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PUBCHEM-ZINC05117214

 MMsINC code: MMs03204802
Type: Neutral
Formula: C14H15N5
SMILES:   [nH]1c(ncc1CCN)-c1ccc(cc1)-c1[nH]ccn1
InChI:   InChI=1/C14H15N5/c15-6-5-12-9-18-14(19-12)11-3-1-10(2-4-11)13-16-7-8-17-13/h1-4,7-9H,5-6,15H2,(H,16,17)(H,18,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=39.2494 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 253.309 g/mol  logS: -3.84395  SlogP: 1.96797  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0169382  Sterimol/B1: 2.6087  Sterimol/B2: 2.70158  Sterimol/B3: 2.84491
  Sterimol/B4: 4.90082  Sterimol/L: 17.6626 
 
 Surface and Volume Properties
  Accessible surface: 502.581  Positive charged surface: 368.391  Negative charged surface: 134.19  Volume: 251.375
  Hydrophobic surface: 350.097  Hydrophilic surface: 152.484
 
 Pharmacophoric Properties
  Hydrogen bond donors: 5  Hydrogen bond acceptors: 5  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


MMs03204803
PUBCHEM-ZINC05117214