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PUBCHEM-ZINC00726125

 MMsINC code: MMs02733574
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-/m0/s1

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Potential Energy
Epot(MMFF94)=83.2089 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: 0.134883  Sterimol/B1: 2.20329  Sterimol/B2: 4.13125  Sterimol/B3: 4.38789
  Sterimol/B4: 10.1887  Sterimol/L: 15.3073 
 
 Surface and Volume Properties
  Accessible surface: 598.945  Positive charged surface: 342.681  Negative charged surface: 256.263  Volume: 339.25
  Hydrophobic surface: 326.761  Hydrophilic surface: 272.184
 
 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.