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KEYORGANICS-ZINC01395816

 MMsINC code: MMs02102969
Type: Ionized
Formula: C9H12ClN4O+
SMILES:   Clc1cc(OCC(NC(=[NH2+])N)=N)ccc1
InChI:   InChI=1/C9H11ClN4O/c10-6-2-1-3-7(4-6)15-5-8(11)14-9(12)13/h1-4H,5H2,(H5,11,12,13,14)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-56.9385 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 227.675 g/mol  logS: -3.05377  SlogP: -0.64053  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.00472435  Sterimol/B1: 2.38799  Sterimol/B2: 2.38905  Sterimol/B3: 2.78008
  Sterimol/B4: 6.03463  Sterimol/L: 14.6493 
 
 Surface and Volume Properties
  Accessible surface: 446.831  Positive charged surface: 266.511  Negative charged surface: 180.321  Volume: 204.125
  Hydrophobic surface: 253.146  Hydrophilic surface: 193.685
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 3
  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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Parent related molecule:


MMs02102968
KEYORGANICS-ZINC01395816