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NCID-ZINC05502192

 MMsINC code: MMs02468944
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)=105.516 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: 0.167144  Sterimol/B1: 3.18493  Sterimol/B2: 3.54611  Sterimol/B3: 4.43101
  Sterimol/B4: 5.26095  Sterimol/L: 13.009 
 
 Surface and Volume Properties
  Accessible surface: 436.875  Positive charged surface: 319.185  Negative charged surface: 117.69  Volume: 198.375
  Hydrophobic surface: 118.32  Hydrophilic surface: 318.555
 
 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.