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NCID-ZINC01593947

 MMsINC code: MMs02248317
Type: Neutral
Formula: C9H12Cl2N5+
SMILES:   Clc1nc(NCCCC)c2[nH]c(Cl)[nH+]c2n1
InChI:   InChI=1/C9H11Cl2N5/c1-2-3-4-12-6-5-7(15-8(10)13-5)16-9(11)14-6/h2-4H2,1H3,(H2,12,13,14,15,16)/p+1

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Potential Energy
Epot(MMFF94)=-15.9275 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 261.136 g/mol  logS: -5.27153  SlogP: 2.2908  Reactive groups: 1
 
 Topological Properties
  Globularity: 0.0189307  Sterimol/B1: 2.37387  Sterimol/B2: 2.37387  Sterimol/B3: 4.54746
  Sterimol/B4: 6.7358  Sterimol/L: 14.5061 
 
 Surface and Volume Properties
  Accessible surface: 479.188  Positive charged surface: 267.984  Negative charged surface: 211.204  Volume: 224.125
  Hydrophobic surface: 311.597  Hydrophilic surface: 167.591
 
 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


MMs02248318
NCID-ZINC01593947