MMsINC Database Search


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MMsINC code: MMs00273318

Type: Neutral
Formula: C₁₇H₁₃ClN₂

SMILES:

Clc1nc(cc(n1)-c1ccccc1)-c1ccc(cc1)C

InChI:

InChI=1/C17H13ClN2/c1-12-7-9-14(10-8-12)16-11-15(19-17(18)20-16)13-5-3-2-4-6-13/h2-11H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.3761 kcal/mol

Physical Properties
Molecular Weight: 280.758 g/mol	logS: -6.88805	SlogP: 4.77242	Reactive groups: 1

Topological Properties
Globularity: 0.00313021	Sterimol/B1: 2.10427	Sterimol/B2: 2.51228	Sterimol/B3: 3.50269
Sterimol/B4: 7.89274	Sterimol/L: 15.9271

Surface and Volume Properties
Accessible surface: 520.934	Positive charged surface: 232.54	Negative charged surface: 277.773	Volume: 271
Hydrophobic surface: 484.731	Hydrophilic surface: 36.203

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.