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ENAMINE-ZINC03888542

MMsINC code: MMs01529604

Type: Tautomer
Formula: C₁₀H₉ClN₂

SMILES:

ClCc1ccc(-n2ccnc2)cc1

InChI:

InChI=1/C10H9ClN2/c11-7-9-1-3-10(4-2-9)13-6-5-12-8-13/h1-6,8H,7H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.1214 kcal/mol

MOE's Descriptors

Physical Properties
Molecular Weight: 192.649 g/mol	logS: -2.44581	SlogP: 2.8775	Reactive groups: 1

Topological Properties
Globularity: 0.0193409	Sterimol/B1: 2.1118	Sterimol/B2: 2.58827	Sterimol/B3: 3.68973
Sterimol/B4: 4.83754	Sterimol/L: 12.8582

Surface and Volume Properties
Accessible surface: 379.571	Positive charged surface: 205.035	Negative charged surface: 174.536	Volume: 182.375
Hydrophobic surface: 263.592	Hydrophilic surface: 115.979

Pharmacophoric Properties
Hydrogen bond donors: 0	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

search links for this molecule:

Parent related molecule:

MMs01529603
ENAMINE-ZINC03888542