MMsINC Database Search


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MMsINC code: MMs03671121

Type: Neutral
Formula: C₁₈H₁₆ClN₃

SMILES:

Clc1cc2nccc(N\N=C\c3ccc(cc3)CC)c2cc1

InChI:

InChI=1/C18H16ClN3/c1-2-13-3-5-14(6-4-13)12-21-22-17-9-10-20-18-11-15(19)7-8-16(17)18/h3-12H,2H2,1H3,(H,20,22)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.9449 kcal/mol

Physical Properties
Molecular Weight: 309.8 g/mol	logS: -5.31888	SlogP: 4.89657	Reactive groups: 0

Topological Properties
Globularity: 0.0114033	Sterimol/B1: 2.03344	Sterimol/B2: 3.44759	Sterimol/B3: 4.67755
Sterimol/B4: 4.8066	Sterimol/L: 19.6852

Surface and Volume Properties
Accessible surface: 585.631	Positive charged surface: 320.251	Negative charged surface: 258.892	Volume: 299.5
Hydrophobic surface: 504.202	Hydrophilic surface: 81.429

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.