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NCID-ZINC05493104

 MMsINC code: MMs02466546
Type: Neutral
Formula: C8H12N4O4
SMILES:   O1C2N3CNC(N=C3OC2C(O)C1CO)=N
InChI:   InChI=1/C8H12N4O4/c9-7-10-2-12-6-5(16-8(12)11-7)4(14)3(1-13)15-6/h3-6,13-14H,1-2H2,(H2,9,10)/t3-,4+,5+,6-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-16.556 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.208 g/mol  logS: -0.02831  SlogP: -2.38323  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.240331  Sterimol/B1: 1.39128  Sterimol/B2: 3.70199  Sterimol/B3: 4.29198
  Sterimol/B4: 6.13265  Sterimol/L: 11.4675 
 
 Surface and Volume Properties
  Accessible surface: 404.816  Positive charged surface: 309.9  Negative charged surface: 94.9157  Volume: 188
  Hydrophobic surface: 154.474  Hydrophilic surface: 250.342
 
 Pharmacophoric Properties
  Hydrogen bond donors: 4  Hydrogen bond acceptors: 5  Acid groups: 0  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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Ions/Tautomers related molecules: no related molecules available.