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IBS-ZINC05119895

 MMsINC code: MMs01923599
Type: Neutral
Formula: C9H12ClN5O3
SMILES:   Clc1nc(NCC2OCCC2)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C9H12ClN5O3/c10-9-13-7(11)6(15(16)17)8(14-9)12-4-5-2-1-3-18-5/h5H,1-4H2,(H3,11,12,13,14)/t5-/m1/s1

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Potential Energy
Epot(MMFF94)=41.5161 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 273.68 g/mol  logS: -3.24888  SlogP: 1.2113  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0423794  Sterimol/B1: 2.82371  Sterimol/B2: 3.41923  Sterimol/B3: 4.5387
  Sterimol/B4: 5.85278  Sterimol/L: 14.0453 
 
 Surface and Volume Properties
  Accessible surface: 477.52  Positive charged surface: 269.872  Negative charged surface: 207.648  Volume: 224
  Hydrophobic surface: 275.014  Hydrophilic surface: 202.506
 
 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.