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PUBCHEM-ZINC06439625

 MMsINC code: MMs03730204
Type: Ionized
Formula: C9H14N3O+
SMILES:   O(CC)c1ccc(NC(=[NH2+])N)cc1
InChI:   InChI=1/C9H13N3O/c1-2-13-8-5-3-7(4-6-8)12-9(10)11/h3-6H,2H2,1H3,(H4,10,11,12)/p+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-35.495 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 180.231 g/mol  logS: -2.08814  SlogP: -0.429  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0247264  Sterimol/B1: 2.52995  Sterimol/B2: 2.59248  Sterimol/B3: 3.29435
  Sterimol/B4: 4.28598  Sterimol/L: 14.4953 
 
 Surface and Volume Properties
  Accessible surface: 410.632  Positive charged surface: 307.116  Negative charged surface: 103.516  Volume: 184.875
  Hydrophobic surface: 233.134  Hydrophilic surface: 177.498
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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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Parent related molecule:


MMs03730203
PUBCHEM-ZINC06439625