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NCID-ZINC04877142

 MMsINC code: MMs02411311
Type: Neutral
Formula: C10H14N6O6
SMILES:   O1C(CO)C(O)C(O)C1N/1C=2N=C(NC(=O)C=2N\C\1=N\O)N
InChI:   InChI=1/C10H14N6O6/c11-9-13-6-3(7(20)14-9)12-10(15-21)16(6)8-5(19)4(18)2(1-17)22-8/h2,4-5,8,17-19,21H,1H2,(H,12,15)(H3,11,13,14,20)/t2-,4+,5+,8-/m1/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=111.001 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 314.258 g/mol  logS: -0.47057  SlogP: -4.3106  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.118394  Sterimol/B1: 3.16934  Sterimol/B2: 3.83297  Sterimol/B3: 5.02174
  Sterimol/B4: 5.10739  Sterimol/L: 13.2397 
 
 Surface and Volume Properties
  Accessible surface: 474.408  Positive charged surface: 357.748  Negative charged surface: 116.66  Volume: 243.25
  Hydrophobic surface: 105.487  Hydrophilic surface: 368.921
 
 Pharmacophoric Properties
  Hydrogen bond donors: 7  Hydrogen bond acceptors: 8  Acid groups: 0  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 0  Violations of Lipinski's rule: 2  Oprea's lead like rule: 0
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Ions/Tautomers related molecules: no related molecules available.