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APOLLO-ZINC00153549

 MMsINC code: MMs00044047
Type: Tautomer
Formula: C9H7Cl2N3
SMILES:   Clc1n(cnc1Cl)-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

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Similarity to PDB ligands  
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Potential Energy
Epot(MMFF94)=56.4885 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 228.082 g/mol  logS: -3.51895  SlogP: 2.7613  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.0466155  Sterimol/B1: 2.49476  Sterimol/B2: 2.98912  Sterimol/B3: 3.18889
  Sterimol/B4: 5.27938  Sterimol/L: 13.1719 
 
 Surface and Volume Properties
  Accessible surface: 399.463  Positive charged surface: 176.4  Negative charged surface: 223.063  Volume: 189.625
  Hydrophobic surface: 307.139  Hydrophilic surface: 92.324
 
 Pharmacophoric Properties
  Hydrogen bond donors: 1  Hydrogen bond acceptors: 1  Acid groups: 0  Basic groups: 0
  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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Parent related molecule:


MMs00044046
APOLLO-ZINC00153549