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NCID-ZINC01567262

 MMsINC code: MMs02228324
Type: Neutral
Formula: C8H12N4O5
SMILES:   O1C(C(O)C(O)C1CO)c1[nH]nc(n1)C(=O)N
InChI:   InChI=1/C8H12N4O5/c9-6(16)8-10-7(11-12-8)5-4(15)3(14)2(1-13)17-5/h2-5,13-15H,1H2,(H2,9,16)(H,10,11,12)/t2-,3-,4-,5-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=89.8511 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 244.207 g/mol  logS: 0.44344  SlogP: -2.8469  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118768  Sterimol/B1: 3.09149  Sterimol/B2: 3.53891  Sterimol/B3: 3.94329
  Sterimol/B4: 6.1991  Sterimol/L: 13.0086 
 
 Surface and Volume Properties
  Accessible surface: 444.064  Positive charged surface: 305.82  Negative charged surface: 138.243  Volume: 198.125
  Hydrophobic surface: 105.202  Hydrophilic surface: 338.862
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 8  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.