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IBS-ZINC04087415

 MMsINC code: MMs01879831
Type: Neutral
Formula: C9H12ClN5O2
SMILES:   Clc1nc(N2CCCCC2)c([N+](=O)[O-])c(n1)N
InChI:   InChI=1/C9H12ClN5O2/c10-9-12-7(11)6(15(16)17)8(13-9)14-4-2-1-3-5-14/h1-5H2,(H2,11,12,13)

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Potential Energy
Epot(MMFF94)=60.3189 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 257.681 g/mol  logS: -3.43896  SlogP: 1.6107  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.158876  Sterimol/B1: 3.62331  Sterimol/B2: 3.6254  Sterimol/B3: 4.37912
  Sterimol/B4: 5.92827  Sterimol/L: 12.3028 
 
 Surface and Volume Properties
  Accessible surface: 439.685  Positive charged surface: 246.361  Negative charged surface: 193.324  Volume: 213
  Hydrophobic surface: 265.585  Hydrophilic surface: 174.1
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  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: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.