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PUBCHEM-ZINC06067943

 MMsINC code: MMs03520908
Type: Neutral
Formula: C13H22N5O2+
SMILES:   O=C1NC(=O)N(C=2NC(=[N+](C)C)N(C1=2)CCCCC)C
InChI:   InChI=1/C13H21N5O2/c1-5-6-7-8-18-9-10(14-12(18)16(2)3)17(4)13(20)15-11(9)19/h5-8H2,1-4H3,(H,15,19,20)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=21.4146 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 280.352 g/mol  logS: -2.30782  SlogP: 0.0606  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0642117  Sterimol/B1: 2.99039  Sterimol/B2: 3.67334  Sterimol/B3: 4.31097
  Sterimol/B4: 6.75861  Sterimol/L: 14.9807 
 
 Surface and Volume Properties
  Accessible surface: 519.2  Positive charged surface: 428.945  Negative charged surface: 90.2547  Volume: 274.625
  Hydrophobic surface: 351.708  Hydrophilic surface: 167.492
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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: no related molecules available.