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NCID-ZINC05371551

 MMsINC code: MMs02456080
Type: Ionized
Formula: C16H20N7O4-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc3N(N=C(\N=C/N(C)C)c(c23)c1)C
InChI:   InChI=1/C16H20N7O4/c1-21(2)7-19-13-8-4-23(16-12(26)11(25)9(5-24)27-16)15-10(8)14(17-6-18-15)22(3)20-13/h4,6-7,9,11-12,16,24-25H,5H2,1-3H3/q-1/b19-7-/t9-,11+,12-,16-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=105.8 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.381 g/mol  logS: -2.12058  SlogP: -0.7222  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0782225  Sterimol/B1: 2.95207  Sterimol/B2: 3.49683  Sterimol/B3: 4.08089
  Sterimol/B4: 8.66459  Sterimol/L: 14.503 
 
 Surface and Volume Properties
  Accessible surface: 601.312  Positive charged surface: 461.964  Negative charged surface: 135.642  Volume: 332
  Hydrophobic surface: 363.025  Hydrophilic surface: 238.287
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 7  Acid groups: 1  Basic groups: 0
  Chiral centers: 4
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Parent related molecule:


MMs02456079
NCID-ZINC05371551