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PUBCHEM-ZINC03108048

 MMsINC code: MMs02995191
Type: Neutral
Formula: C7H9N3O4
SMILES:   O=C1NC(=O)N(C=C1)CC(N)C(O)=O
InChI:   InChI=1/C7H9N3O4/c8-4(6(12)13)3-10-2-1-5(11)9-7(10)14/h1-2,4H,3,8H2,(H,12,13)(H,9,11,14)/t4-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=9.55524 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 199.166 g/mol  logS: 0.00574  SlogP: -1.5362  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0821471  Sterimol/B1: 2.48662  Sterimol/B2: 2.90701  Sterimol/B3: 3.20654
  Sterimol/B4: 4.993  Sterimol/L: 12.2286 
 
 Surface and Volume Properties
  Accessible surface: 357.302  Positive charged surface: 204.656  Negative charged surface: 152.647  Volume: 163.75
  Hydrophobic surface: 115.242  Hydrophilic surface: 242.06
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  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.