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NANOSIN-ZINC04737876

 MMsINC code: MMs02210261
Type: Neutral
Formula: C7H12N3O+
SMILES:   O\N=C(\Cn1cc[n+](c1)C)/C
InChI:   InChI=1/C7H11N3O/c1-7(8-11)5-10-4-3-9(2)6-10/h3-4,6H,5H2,1-2H3/p+1/b8-7-

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=46.6042 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 154.193 g/mol  logS: 0.09334  SlogP: 0.7883  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129  Sterimol/B1: 2.54303  Sterimol/B2: 2.55199  Sterimol/B3: 4.14827
  Sterimol/B4: 5.64158  Sterimol/L: 10.1657 
 
 Surface and Volume Properties
  Accessible surface: 363.98  Positive charged surface: 307.925  Negative charged surface: 56.0544  Volume: 156
  Hydrophobic surface: 204.52  Hydrophilic surface: 159.46
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 2
  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.