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IBS-ZINC05025985

 MMsINC code: MMs01914146
Type: Ionized
Formula: C16H19Cl2N6O2+
SMILES:   Clc1cc(Cl)ccc1CN1C(=O)c2n(C)c(nc2N(C)C1=O)NCC[NH3+]
InChI:   InChI=1/C16H18Cl2N6O2/c1-22-12-13(21-15(22)20-6-5-19)23(2)16(26)24(14(12)25)8-9-3-4-10(17)7-11(9)18/h3-4,7H,5-6,8,19H2,1-2H3,(H,20,21)/p+1

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Drug Similarity  |  Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=-6.81155 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 398.274 g/mol  logS: -3.98998  SlogP: 2.2185  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0827044  Sterimol/B1: 1.97199  Sterimol/B2: 3.19566  Sterimol/B3: 5.75989
  Sterimol/B4: 8.22964  Sterimol/L: 17.2448 
 
 Surface and Volume Properties
  Accessible surface: 625.277  Positive charged surface: 418.168  Negative charged surface: 207.109  Volume: 345.125
  Hydrophobic surface: 443.995  Hydrophilic surface: 181.282
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  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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MMs01914145
IBS-ZINC05025985