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PUBCHEM-ZINC05830333

 MMsINC code: MMs03405178
Type: Ionized
Formula: C6H9N4O4-
SMILES:   OC1c2n(nnn2)C(C(O)CO)C1[O-]
InChI:   InChI=1/C6H9N4O4/c11-1-2(12)3-4(13)5(14)6-7-8-9-10(3)6/h2-5,11-12,14H,1H2/q-1/t2-,3-,4+,5+/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=33.102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 201.162 g/mol  logS: 1.55495  SlogP: -2.3955  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.184747  Sterimol/B1: 3.28487  Sterimol/B2: 3.2897  Sterimol/B3: 4.06618
  Sterimol/B4: 5.1559  Sterimol/L: 9.99715 
 
 Surface and Volume Properties
  Accessible surface: 337.363  Positive charged surface: 164.413  Negative charged surface: 139.835  Volume: 155.5
  Hydrophobic surface: 157.246  Hydrophilic surface: 180.117
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 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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Parent related molecule:


MMs03405177
PUBCHEM-ZINC05830333