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CHEMBLOCK-ZINC02522316

 MMsINC code: MMs00532767
Type: Neutral
Formula: C7H10N3O3+
SMILES:   O=C(C[n+]1cn(cc1[N+](=O)[O-])C)C
InChI:   InChI=1/C7H10N3O3/c1-6(11)3-9-5-8(2)4-7(9)10(12)13/h4-5H,3H2,1-2H3/q+1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=55.2239 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.175 g/mol  logS: -1.19293  SlogP: 0.4354  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0797483  Sterimol/B1: 2.75757  Sterimol/B2: 2.91464  Sterimol/B3: 3.25556
  Sterimol/B4: 6.01114  Sterimol/L: 11.349 
 
 Surface and Volume Properties
  Accessible surface: 370.765  Positive charged surface: 254.579  Negative charged surface: 116.187  Volume: 166.75
  Hydrophobic surface: 198.765  Hydrophilic surface: 172
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 1  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.