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PUBCHEM-ZINC06079916

 MMsINC code: MMs03532514
Type: Ionized
Formula: C16H15Cl2N4+
SMILES:   Clc1cc(Cl)ccc1-c1[nH]ncc1C[NH2+]Cc1cccnc1
InChI:   InChI=1/C16H14Cl2N4/c17-13-3-4-14(15(18)6-13)16-12(10-21-22-16)9-20-8-11-2-1-5-19-7-11/h1-7,10,20H,8-9H2,(H,21,22)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=36.1522 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 334.23 g/mol  logS: -3.91055  SlogP: 3.5749  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.194205  Sterimol/B1: 2.6638  Sterimol/B2: 5.14947  Sterimol/B3: 5.58624
  Sterimol/B4: 7.38218  Sterimol/L: 12.8104 
 
 Surface and Volume Properties
  Accessible surface: 557.085  Positive charged surface: 316.854  Negative charged surface: 240.231  Volume: 305.75
  Hydrophobic surface: 459.578  Hydrophilic surface: 97.507
 
 Pharmacophoric Properties
  Hydrogen bond donors: 2  Hydrogen bond acceptors: 3  Acid groups: 0  Basic groups: 1
  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:


MMs03532513
PUBCHEM-ZINC06079916