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IBS-ZINC05164911

 MMsINC code: MMs01927255
Type: Neutral
Formula: C10H14ClN5O3
SMILES:   Clc1nc(N2CC(OC(C2)C)C)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C10H14ClN5O3/c1-5-3-15(4-6(2)19-5)9-7(16(17)18)8(12)13-10(11)14-9/h5-6H,3-4H2,1-2H3,(H2,12,13,14)/t5-,6-/m0/s1

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=96.4134 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 287.707 g/mol  logS: -3.63071  SlogP: 1.234  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.214374  Sterimol/B1: 2.26988  Sterimol/B2: 3.64605  Sterimol/B3: 4.60985
  Sterimol/B4: 7.49016  Sterimol/L: 12.5357 
 
 Surface and Volume Properties
  Accessible surface: 474.375  Positive charged surface: 263.777  Negative charged surface: 210.597  Volume: 239
  Hydrophobic surface: 253.42  Hydrophilic surface: 220.955
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 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.