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NCID-ZINC01578027

 MMsINC code: MMs02236175
Type: Neutral
Formula: C17H18N4O6
SMILES:   O(C(=O)N)C1c2n(c3c(C(=O)C(N4CC4)=C(C)C3=O)c2COC(=O)N)CC1
InChI:   InChI=1/C17H18N4O6/c1-7-11(20-4-5-20)15(23)10-8(6-26-16(18)24)12-9(27-17(19)25)2-3-21(12)13(10)14(7)22/h9H,2-6H2,1H3,(H2,18,24)(H2,19,25)/t9-/m0/s1

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Potential Energy
Epot(MMFF94)=73.1775 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 374.353 g/mol  logS: -2.43015  SlogP: 1.2204  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0502107  Sterimol/B1: 2.91776  Sterimol/B2: 3.47986  Sterimol/B3: 3.51637
  Sterimol/B4: 8.26473  Sterimol/L: 16.0104 
 
 Surface and Volume Properties
  Accessible surface: 600.259  Positive charged surface: 398.601  Negative charged surface: 201.658  Volume: 325.875
  Hydrophobic surface: 306.526  Hydrophilic surface: 293.733
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 5  Acid groups: 0  Basic groups: 0
  Chiral centers: 1
 
 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.