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NCID-ZINC05371553

 MMsINC code: MMs02456081
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)=200.529 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: 0.0804785  Sterimol/B1: 2.9308  Sterimol/B2: 4.07132  Sterimol/B3: 4.42614
  Sterimol/B4: 7.30792  Sterimol/L: 14.5538 
 
 Surface and Volume Properties
  Accessible surface: 589.646  Positive charged surface: 489.273  Negative charged surface: 95.738  Volume: 331
  Hydrophobic surface: 339.885  Hydrophilic surface: 249.761
 
 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: no related molecules available.