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NCID-ZINC01604649

 MMsINC code: MMs02257073
Type: Neutral
Formula: C9H11Cl2N5+2
SMILES:   Clc1cc2[nH]c([nH+]c2cc1Cl)N\C(=[NH+]/C)\N
InChI:   InChI=1/C9H9Cl2N5/c1-13-8(12)16-9-14-6-2-4(10)5(11)3-7(6)15-9/h2-3H,1H3,(H4,12,13,14,15,16)/p+2

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Potential Energy
Epot(MMFF94)=-56.7461 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 260.128 g/mol  logS: -4.07019  SlogP: -0.2742  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0347276  Sterimol/B1: 2.35557  Sterimol/B2: 3.15671  Sterimol/B3: 3.35387
  Sterimol/B4: 4.68844  Sterimol/L: 14.6976 
 
 Surface and Volume Properties
  Accessible surface: 450.777  Positive charged surface: 280.18  Negative charged surface: 170.597  Volume: 217.375
  Hydrophobic surface: 289.86  Hydrophilic surface: 160.917
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 5
  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


MMs02257074
NCID-ZINC01604649