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PUBCHEM-ZINC00726124

 MMsINC code: MMs02733573
Type: Neutral
Formula: C18H19N5O5
SMILES:   O(C(=O)C=1C(n2c(NC=1C)c(nc2)C(=O)N)c1cc([N+](=O)[O-])ccc1)C(
C)C
InChI:   InChI=1/C18H19N5O5/c1-9(2)28-18(25)13-10(3)21-17-14(16(19)24)20-8-22(17)15(13)11-5-4-6-12(7-11)23(26)27/h4-9,15,21H,1-3H3,(H2,19,24)/t15-/m1/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=84.8206 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 385.38 g/mol  logS: -4.75375  SlogP: 2.2262  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.174245  Sterimol/B1: 2.39618  Sterimol/B2: 2.67246  Sterimol/B3: 5.67882
  Sterimol/B4: 10.644  Sterimol/L: 15.0147 
 
 Surface and Volume Properties
  Accessible surface: 614.08  Positive charged surface: 351.229  Negative charged surface: 262.851  Volume: 340.5
  Hydrophobic surface: 344.088  Hydrophilic surface: 269.992
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  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.