MMsINC Database Search


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MMsINC code: MMs02628082

Type: Neutral
Formula: C₁₄H₁₁ClN₂

SMILES:

Clc1ccc(cc1)-c1nn(c2c1cccc2)C

InChI:

InChI=1/C14H11ClN2/c1-17-13-5-3-2-4-12(13)14(16-17)10-6-8-11(15)9-7-10/h2-9H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5869 kcal/mol

Physical Properties
Molecular Weight: 242.709 g/mol	logS: -4.69108	SlogP: 4.2529	Reactive groups: 0

Topological Properties
Globularity: 0.0321741	Sterimol/B1: 2.42087	Sterimol/B2: 2.53687	Sterimol/B3: 2.9354
Sterimol/B4: 7.68696	Sterimol/L: 13.8567

Surface and Volume Properties
Accessible surface: 455.525	Positive charged surface: 231.953	Negative charged surface: 217.983	Volume: 230.5
Hydrophobic surface: 435.922	Hydrophilic surface: 19.603

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

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Ions/Tautomers related molecules: no related molecules available.