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NCID-ZINC01700559

 MMsINC code: MMs02330300
Type: Tautomer
Formula: C14H23N5
SMILES:   n1c2c(ncnc2)n(c1)C(CCCN(CC)CC)C
InChI:   InChI=1/C14H23N5/c1-4-18(5-2)8-6-7-12(3)19-11-17-13-9-15-10-16-14(13)19/h9-12H,4-8H2,1-3H3/t12-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.6689 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.373 g/mol  logS: -2.64901  SlogP: 2.6048  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0822859  Sterimol/B1: 2.95695  Sterimol/B2: 3.17331  Sterimol/B3: 4.68333
  Sterimol/B4: 6.05032  Sterimol/L: 15.6925 
 
 Surface and Volume Properties
  Accessible surface: 532.161  Positive charged surface: 417.452  Negative charged surface: 114.709  Volume: 279
  Hydrophobic surface: 380.995  Hydrophilic surface: 151.166
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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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Parent related molecule:


MMs02330299
NCID-ZINC01700559