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ASINEX-ZINC05027530

 MMsINC code: MMs00438980
Type: Neutral
Formula: C7H10N4O4
SMILES:   O=C1NC2NC(=O)NC2N1CC(OC)=O
InChI:   InChI=1/C7H10N4O4/c1-15-3(12)2-11-5-4(9-7(11)14)8-6(13)10-5/h4-5H,2H2,1H3,(H,9,14)(H2,8,10,13)/t4-,5-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1241 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 214.181 g/mol  logS: 0.02056  SlogP: -1.8504  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.136395  Sterimol/B1: 2.57873  Sterimol/B2: 3.81432  Sterimol/B3: 4.1291
  Sterimol/B4: 5.40438  Sterimol/L: 11.9709 
 
 Surface and Volume Properties
  Accessible surface: 386.459  Positive charged surface: 284.227  Negative charged surface: 102.231  Volume: 174.75
  Hydrophobic surface: 149.707  Hydrophilic surface: 236.752
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.