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NCID-ZINC01663025

 MMsINC code: MMs02299608
Type: Neutral
Formula: C19H20N6O6
SMILES:   O(C(=O)c1n(cc(NC(=O)c2n(cc(NC(=O)c3n(cc([N+](=O)[O-])c3)C)c2
)C)c1)C)C
InChI:   InChI=1/C19H20N6O6/c1-22-8-11(20-18(27)15-7-13(25(29)30)10-24(15)3)5-14(22)17(26)21-12-6-16(19(28)31-4)23(2)9-12/h5-10H,1-4H3,(H,20,27)(H,21,26)

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Potential Energy
Epot(MMFF94)=67.8138 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 428.405 g/mol  logS: -1.96727  SlogP: 2.9791  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.00602806  Sterimol/B1: 2.27078  Sterimol/B2: 2.32699  Sterimol/B3: 2.94822
  Sterimol/B4: 9.57631  Sterimol/L: 22.7774 
 
 Surface and Volume Properties
  Accessible surface: 712.67  Positive charged surface: 468.426  Negative charged surface: 244.245  Volume: 374.625
  Hydrophobic surface: 450.303  Hydrophilic surface: 262.367
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 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.