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IFLAB-ZINC04032446

 MMsINC code: MMs02007858
Type: Neutral
Formula: C15H15Cl2N6+
SMILES:   Clc1cc(N2CCN(CC2)c2ncnc3[nH+]c[nH]c23)ccc1Cl
InChI:   InChI=1/C15H14Cl2N6/c16-11-2-1-10(7-12(11)17)22-3-5-23(6-4-22)15-13-14(19-8-18-13)20-9-21-15/h1-2,7-9H,3-6H2,(H,18,19,20,21)/p+1

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Potential Energy
Epot(MMFF94)=84.928 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 350.233 g/mol  logS: -5.02539  SlogP: 2.4054  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0526731  Sterimol/B1: 2.19994  Sterimol/B2: 3.84191  Sterimol/B3: 4.7633
  Sterimol/B4: 5.2567  Sterimol/L: 17.3495 
 
 Surface and Volume Properties
  Accessible surface: 555.925  Positive charged surface: 359.121  Negative charged surface: 196.804  Volume: 305.625
  Hydrophobic surface: 373.706  Hydrophilic surface: 182.219
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  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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Ions/Tautomers related molecules


MMs02007859
IFLAB-ZINC04032446