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PUBCHEM-ZINC05116399

 MMsINC code: MMs03204145
Type: Neutral
Formula: C14H18N6
SMILES:   n1c2c3nc(n(c3ccc2ncc1C)C)NCCCN
InChI:   InChI=1/C14H18N6/c1-9-8-17-10-4-5-11-13(12(10)18-9)19-14(20(11)2)16-7-3-6-15/h4-5,8H,3,6-7,15H2,1-2H3,(H,16,19)

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=59.1165 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 270.34 g/mol  logS: -1.60251  SlogP: 1.94482  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0153605  Sterimol/B1: 1.969  Sterimol/B2: 2.49697  Sterimol/B3: 2.51325
  Sterimol/B4: 9.18383  Sterimol/L: 16.0093 
 
 Surface and Volume Properties
  Accessible surface: 535.086  Positive charged surface: 419.742  Negative charged surface: 115.344  Volume: 270
  Hydrophobic surface: 387.695  Hydrophilic surface: 147.391
 
 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


MMs03204146
PUBCHEM-ZINC05116399