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NCID-ZINC01694527

MMsINC code: MMs02325707

Type: Neutral
Formula: C13H20N5O+
SMILES:   O1C(CCC1n1c2ncnc([N+](C)(C)C)c2nc1)C
InChI:   InChI=1/C13H20N5O/c1-9-5-6-10(19-9)17-8-16-11-12(17)14-7-15-13(11)18(2,3)4/h7-10H,5-6H2,1-4H3/q+1/t9-,10+/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  

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Potential Energy
Epot(MMFF94)=51.9948 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 262.337 g/mol  logS: -2.3772  SlogP: 1.816  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0709858  Sterimol/B1: 2.31645  Sterimol/B2: 3.00559  Sterimol/B3: 4.09009
  Sterimol/B4: 6.5497  Sterimol/L: 14.4454 
 
 Surface and Volume Properties
  Accessible surface: 489.785  Positive charged surface: 427.631  Negative charged surface: 62.1548  Volume: 258
  Hydrophobic surface: 347.101  Hydrophilic surface: 142.684
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 1
  Chiral centers: 2
 
 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: no related molecules available.