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APOLLO-ZINC00153549

 MMsINC code: MMs00044046
Type: Neutral
Formula: C9H8Cl2N3+
SMILES:   Clc1n(c[nH+]c1Cl)-c1ccc(N)cc1
InChI:   InChI=1/C9H7Cl2N3/c10-8-9(11)14(5-13-8)7-3-1-6(12)2-4-7/h1-5H,12H2/p+1

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Potential Energy
Epot(MMFF94)=38.6102 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 229.09 g/mol  logS: -3.49456  SlogP: 2.1804  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0197411  Sterimol/B1: 2.42782  Sterimol/B2: 2.65649  Sterimol/B3: 2.73844
  Sterimol/B4: 5.75398  Sterimol/L: 13.3324 
 
 Surface and Volume Properties
  Accessible surface: 406.639  Positive charged surface: 207.553  Negative charged surface: 199.086  Volume: 194.125
  Hydrophobic surface: 269.95  Hydrophilic surface: 136.689
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 0  Acid groups: 0  Basic groups: 2
  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


MMs00044047
APOLLO-ZINC00153549