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NCID-ZINC01703500

 MMsINC code: MMs02332536
Type: Neutral
Formula: C16H18N4O5
SMILES:   O(C(=O)C(NC(=O)C(NC(=O)c1nc2c(nc1)cccc2)CO)C)C
InChI:   InChI=1/C16H18N4O5/c1-9(16(24)25-2)18-15(23)13(8-21)20-14(22)12-7-17-10-5-3-4-6-11(10)19-12/h3-7,9,13,21H,8H2,1-2H3,(H,18,23)(H,20,22)/t9-,13-/m1/s1

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Potential Energy
Epot(MMFF94)=106.852 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 346.343 g/mol  logS: -1.68854  SlogP: -0.6018  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0520939  Sterimol/B1: 2.11669  Sterimol/B2: 3.3732  Sterimol/B3: 5.77045
  Sterimol/B4: 6.10452  Sterimol/L: 19.4467 
 
 Surface and Volume Properties
  Accessible surface: 614.67  Positive charged surface: 423.111  Negative charged surface: 191.559  Volume: 313.125
  Hydrophobic surface: 401.199  Hydrophilic surface: 213.471
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 6  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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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Ions/Tautomers related molecules: no related molecules available.