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NCID-ZINC05371550

 MMsINC code: MMs02456077
Type: Neutral
Formula: C16H21N7O4
SMILES:   O1C(CO)C(O)C(O)C1n1c2ncnc3N(N=C(\N=C/N(C)C)c(c23)c1)C
InChI:   InChI=1/C16H21N7O4/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/h4,6-7,9,11-12,16,24-26H,5H2,1-3H3/b19-7-/t9-,11+,12+,16+/m0/s1

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Potential Energy
Epot(MMFF94)=198.464 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 375.389 g/mol  logS: -2.04906  SlogP: -1.1604  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0706666  Sterimol/B1: 2.98582  Sterimol/B2: 4.02735  Sterimol/B3: 4.35255
  Sterimol/B4: 7.4578  Sterimol/L: 14.5773 
 
 Surface and Volume Properties
  Accessible surface: 594.696  Positive charged surface: 486.564  Negative charged surface: 103.223  Volume: 330.75
  Hydrophobic surface: 337.709  Hydrophilic surface: 256.987
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  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: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules


MMs02456078
NCID-ZINC05371550