MMsINC Database Search


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MMsINC code: MMs01654200

Type: Neutral
Formula: C₁₆H₁₄ClN₃

SMILES:

Clc1cc(ccc1)CNc1nnc(c2c1cccc2)C

InChI:

InChI=1/C16H14ClN3/c1-11-14-7-2-3-8-15(14)16(20-19-11)18-10-12-5-4-6-13(17)9-12/h2-9H,10H2,1H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.6867 kcal/mol

Physical Properties
Molecular Weight: 283.762 g/mol	logS: -4.92074	SlogP: 4.47012	Reactive groups: 0

Topological Properties
Globularity: 0.0636474	Sterimol/B1: 2.45028	Sterimol/B2: 3.73115	Sterimol/B3: 4.62637
Sterimol/B4: 7.10774	Sterimol/L: 14.8889

Surface and Volume Properties
Accessible surface: 520.132	Positive charged surface: 253.503	Negative charged surface: 256.007	Volume: 271.125
Hydrophobic surface: 467.179	Hydrophilic surface: 52.953

Pharmacophoric Properties
Hydrogen bond donors: 1	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.