MMsINC Database Search


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MMsINC code: MMs01122769

Type: Neutral
Formula: C₁₉H₁₆ClN₃O

SMILES:

Clc1ccc(-n2nc(cc2C(=O)NC2CC2)-c2ccccc2)cc1

InChI:

InChI=1/C19H16ClN3O/c20-14-6-10-16(11-7-14)23-18(19(24)21-15-8-9-15)12-17(22-23)13-4-2-1-3-5-13/h1-7,10-12,15H,8-9H2,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3429 kcal/mol

Physical Properties
Molecular Weight: 337.81 g/mol	logS: -5.51969	SlogP: 4.0849	Reactive groups: 0

Topological Properties
Globularity: 0.0428001	Sterimol/B1: 2.95023	Sterimol/B2: 3.14873	Sterimol/B3: 4.99761
Sterimol/B4: 8.66894	Sterimol/L: 14.6866

Surface and Volume Properties
Accessible surface: 601.262	Positive charged surface: 304.242	Negative charged surface: 297.019	Volume: 321.75
Hydrophobic surface: 509.182	Hydrophilic surface: 92.08

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.