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PUBCHEM-ZINC05849582

 MMsINC code: MMs03415961
Type: Ionized
Formula: C9H14ClN4O2+
SMILES:   ClC=1C(=O)NC(=O)NC=1CN1CCCC1[NH3+]
InChI:   InChI=1/C9H13ClN4O2/c10-7-5(12-9(16)13-8(7)15)4-14-3-1-2-6(14)11/h6H,1-4,11H2,(H2,12,13,15,16)/p+1/t6-/m0/s1

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Potential Energy
Epot(MMFF94)=-27.6274 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 245.69 g/mol  logS: -1.54065  SlogP: -0.9511  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.192607  Sterimol/B1: 2.37031  Sterimol/B2: 4.5507  Sterimol/B3: 4.7453
  Sterimol/B4: 5.17617  Sterimol/L: 12.2436 
 
 Surface and Volume Properties
  Accessible surface: 431.446  Positive charged surface: 276.439  Negative charged surface: 155.007  Volume: 213
  Hydrophobic surface: 222.403  Hydrophilic surface: 209.043
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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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MMs03415960
PUBCHEM-ZINC05849582