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NCID-ZINC04214744

 MMsINC code: MMs02383150
Type: Neutral
Formula: C3H7N3O4
SMILES:   OC(=O)C(N)CN(O)N=O
InChI:   InChI=1/C3H7N3O4/c4-2(3(7)8)1-6(10)5-9/h2,10H,1,4H2,(H,7,8)/t2-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=44.8639 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 149.106 g/mol  logS: 0.79416  SlogP: -1.2291  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.133695  Sterimol/B1: 2.49881  Sterimol/B2: 2.55447  Sterimol/B3: 3.46068
  Sterimol/B4: 4.18227  Sterimol/L: 10.1766 
 
 Surface and Volume Properties
  Accessible surface: 305.445  Positive charged surface: 165.989  Negative charged surface: 139.456  Volume: 115.75
  Hydrophobic surface: 115.252  Hydrophilic surface: 190.193
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.