MMsINC Database Search


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MMsINC code: MMs02612426

Type: Neutral
Formula: C₁₅H₁₁Cl₂N₃

SMILES:

Clc1cc(Cl)ccc1Cn1ncc(c1)-c1ccncc1

InChI:

InChI=1/C15H11Cl2N3/c16-14-2-1-12(15(17)7-14)9-20-10-13(8-19-20)11-3-5-18-6-4-11/h1-8,10H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.588 kcal/mol

Physical Properties
Molecular Weight: 304.18 g/mol	logS: -4.11965	SlogP: 4.5666	Reactive groups: 0

Topological Properties
Globularity: 0.0918487	Sterimol/B1: 3.17027	Sterimol/B2: 4.03251	Sterimol/B3: 4.30832
Sterimol/B4: 5.25759	Sterimol/L: 15.7358

Surface and Volume Properties
Accessible surface: 513.258	Positive charged surface: 272.668	Negative charged surface: 240.59	Volume: 271.5
Hydrophobic surface: 466.976	Hydrophilic surface: 46.282

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 2	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.