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NCID-ZINC05493253

 MMsINC code: MMs02466684
Type: Ionized
Formula: C16H21N4O6-
SMILES:   O1C(CO)C(O)C([O-])C1n1c2ncnc(c2nc1)CC(OC(C)(C)C)=O
InChI:   InChI=1/C16H21N4O6/c1-16(2,3)26-10(22)4-8-11-14(18-6-17-8)20(7-19-11)15-13(24)12(23)9(5-21)25-15/h6-7,9,12-13,15,21,23H,4-5H2,1-3H3/q-1/t9-,12+,13-,15-/m0/s1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=69.8388 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 365.366 g/mol  logS: -2.57981  SlogP: -0.14433  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0580387  Sterimol/B1: 2.31045  Sterimol/B2: 4.60675  Sterimol/B3: 5.13491
  Sterimol/B4: 5.18993  Sterimol/L: 17.6545 
 
 Surface and Volume Properties
  Accessible surface: 618.69  Positive charged surface: 436.202  Negative charged surface: 182.488  Volume: 327.75
  Hydrophobic surface: 351.283  Hydrophilic surface: 267.407
 
 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: 0  Oprea's lead like rule: 1
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Parent related molecule:


MMs02466683
NCID-ZINC05493253