MMsINC Database Search


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MMsINC code: MMs03511862

Type: Neutral
Formula: C₁₃H₁₁ClN₂

SMILES:

Clc1cc2CC(Nc2cc1)c1ccncc1

InChI:

InChI=1/C13H11ClN2/c14-11-1-2-12-10(7-11)8-13(16-12)9-3-5-15-6-4-9/h1-7,13,16H,8H2/t13-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.6248 kcal/mol

Physical Properties
Molecular Weight: 230.698 g/mol	logS: -2.60926	SlogP: 3.53977	Reactive groups: 0

Topological Properties
Globularity: 0.13086	Sterimol/B1: 3.0083	Sterimol/B2: 3.18837	Sterimol/B3: 3.78166
Sterimol/B4: 4.84042	Sterimol/L: 13.9192

Surface and Volume Properties
Accessible surface: 434.614	Positive charged surface: 262.956	Negative charged surface: 171.659	Volume: 217
Hydrophobic surface: 393.34	Hydrophilic surface: 41.274

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.