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MDPI-ZINC03852437

 MMsINC code: MMs02183880
Type: Tautomer
Formula: C9H15N5+2
SMILES:   [nH+]1ccc2n(cnc2c1N)CCC[NH3+]
InChI:   InChI=1/C9H13N5/c10-3-1-5-14-6-13-8-7(14)2-4-12-9(8)11/h2,4,6H,1,3,5,10H2,(H2,11,12)/p+2

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.2108 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.254 g/mol  logS: -0.31694  SlogP: -0.669  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0608507  Sterimol/B1: 2.88618  Sterimol/B2: 2.9249  Sterimol/B3: 3.31134
  Sterimol/B4: 5.79622  Sterimol/L: 13.6162 
 
 Surface and Volume Properties
  Accessible surface: 417.514  Positive charged surface: 365.316  Negative charged surface: 52.1976  Volume: 195.125
  Hydrophobic surface: 193.192  Hydrophilic surface: 224.322
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 4
  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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Parent related molecule:


MMs02183879
MDPI-ZINC03852437