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NCID-ZINC04946347

 MMsINC code: MMs02418011
Type: Neutral
Formula: C9H11N3O2
SMILES:   O=[N+]([O-])c1ccc(\N=C\N(C)C)cc1
InChI:   InChI=1/C9H11N3O2/c1-11(2)7-10-8-3-5-9(6-4-8)12(13)14/h3-7H,1-2H3/b10-7+

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=42.8629 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 193.206 g/mol  logS: -2.26226  SlogP: 1.8162  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.036852  Sterimol/B1: 2.55452  Sterimol/B2: 2.68096  Sterimol/B3: 3.6733
  Sterimol/B4: 4.71749  Sterimol/L: 13.6195 
 
 Surface and Volume Properties
  Accessible surface: 408.385  Positive charged surface: 262.125  Negative charged surface: 146.259  Volume: 185.375
  Hydrophobic surface: 310.075  Hydrophilic surface: 98.31
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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.