MMsINC Database Search


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MMsINC code: MMs00508826

Type: Neutral
Formula: C₁₉H₁₄ClN₃O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)Nc1ccc(cc1)CC#N

InChI:

InChI=1/C19H14ClN3O2/c1-12-17(18(23-25-12)15-4-2-3-5-16(15)20)19(24)22-14-8-6-13(7-9-14)10-11-21/h2-9H,10H2,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.2456 kcal/mol

Physical Properties
Molecular Weight: 351.793 g/mol	logS: -5.85648	SlogP: 4.62177	Reactive groups: 0

Topological Properties
Globularity: 0.096001	Sterimol/B1: 2.28961	Sterimol/B2: 3.70972	Sterimol/B3: 4.12008
Sterimol/B4: 10.2102	Sterimol/L: 15.8425

Surface and Volume Properties
Accessible surface: 597.081	Positive charged surface: 287.709	Negative charged surface: 309.372	Volume: 320.5
Hydrophobic surface: 470.623	Hydrophilic surface: 126.458

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.