MMsINC Database Search


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MMsINC code: MMs03770929

Type: Neutral
Formula: C₂₀H₁₆ClN₃

SMILES:

Clc1ccccc1-c1nc(N)c(C#N)c(c1)-c1ccc(cc1C)C

InChI:

InChI=1/C20H16ClN3/c1-12-7-8-14(13(2)9-12)16-10-19(24-20(23)17(16)11-22)15-5-3-4-6-18(15)21/h3-10H,1-2H3,(H2,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=88.5533 kcal/mol

Physical Properties
Molecular Weight: 333.822 g/mol	logS: -7.0135	SlogP: 5.13972	Reactive groups: 0

Topological Properties
Globularity: 0.103869	Sterimol/B1: 2.60727	Sterimol/B2: 3.63788	Sterimol/B3: 4.57814
Sterimol/B4: 7.68391	Sterimol/L: 15.6758

Surface and Volume Properties
Accessible surface: 577.305	Positive charged surface: 307.321	Negative charged surface: 265.145	Volume: 321
Hydrophobic surface: 454.745	Hydrophilic surface: 122.56

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.