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PUBCHEM-ZINC06536253

 MMsINC code: MMs03787158
Type: Neutral
Formula: C14H19N5
SMILES:   n1cnc2c(cccc2)c1NCCN1CCNCC1
InChI:   InChI=1/C14H19N5/c1-2-4-13-12(3-1)14(18-11-17-13)16-7-10-19-8-5-15-6-9-19/h1-4,11,15H,5-10H2,(H,16,17,18)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=71.17 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.341 g/mol  logS: -2.05581  SlogP: 0.9469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0295306  Sterimol/B1: 2.53517  Sterimol/B2: 2.92793  Sterimol/B3: 3.37824
  Sterimol/B4: 6.97058  Sterimol/L: 16.1622 
 
 Surface and Volume Properties
  Accessible surface: 506.622  Positive charged surface: 395.038  Negative charged surface: 106.048  Volume: 259.75
  Hydrophobic surface: 392.548  Hydrophilic surface: 114.074
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 4  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


MMs03787159
PUBCHEM-ZINC06536253