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NCID-ZINC05887152

 MMsINC code: MMs02510056
Type: Neutral
Formula: C6H8N4O3
SMILES:   O(C)C1=NC(N)=C(N=O)C(=O)N1C
InChI:   InChI=1/C6H8N4O3/c1-10-5(11)3(9-12)4(7)8-6(10)13-2/h7H2,1-2H3

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=26.1348 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 184.155 g/mol  logS: -1.17652  SlogP: -0.645  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.033816  Sterimol/B1: 2.37151  Sterimol/B2: 2.37348  Sterimol/B3: 2.37852
  Sterimol/B4: 6.91867  Sterimol/L: 10.8969 
 
 Surface and Volume Properties
  Accessible surface: 352.286  Positive charged surface: 258.982  Negative charged surface: 93.3035  Volume: 153
  Hydrophobic surface: 218.218  Hydrophilic surface: 134.068
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 4  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.