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NCID-ZINC05086454

 MMsINC code: MMs02439441
Type: Neutral
Formula: C12H16N6O5
SMILES:   O1C(CO)C(O)C(O)C1n1cc(c/2c1N=CN\C\2=N\N)C(=O)N
InChI:   InChI=1/C12H16N6O5/c13-9(22)4-1-18(11-6(4)10(17-14)15-3-16-11)12-8(21)7(20)5(2-19)23-12/h1,3,5,7-8,12,19-21H,2,14H2,(H2,13,22)(H,15,16,17)/t5-,7+,8-,12+/m0/s1

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Potential Energy
Epot(MMFF94)=128.862 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 324.297 g/mol  logS: -0.73362  SlogP: -2.8227  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0598884  Sterimol/B1: 2.98528  Sterimol/B2: 3.69988  Sterimol/B3: 4.94546
  Sterimol/B4: 5.81595  Sterimol/L: 14.2287 
 
 Surface and Volume Properties
  Accessible surface: 511.462  Positive charged surface: 371.491  Negative charged surface: 139.971  Volume: 269.25
  Hydrophobic surface: 129.652  Hydrophilic surface: 381.81
 
 Pharmacophoric Properties
  Hydrogen bond donors: 6  Hydrogen bond acceptors: 7  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.