MMsINC Database Search


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MMsINC code: MMs01698858

Type: Neutral
Formula: C₁₉H₁₅ClN₄O₃

SMILES:

Clc1ccccc1C1(NC(=O)N(CC(=O)Nc2cc(ccc2)C#N)C1=O)C

InChI:

InChI=1/C19H15ClN4O3/c1-19(14-7-2-3-8-15(14)20)17(26)24(18(27)23-19)11-16(25)22-13-6-4-5-12(9-13)10-21/h2-9H,11H2,1H3,(H,22,25)(H,23,27)/t19-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3033 kcal/mol

Physical Properties
Molecular Weight: 382.807 g/mol	logS: -5.21125	SlogP: 2.92888	Reactive groups: 0

Topological Properties
Globularity: 0.0648581	Sterimol/B1: 2.65153	Sterimol/B2: 4.08007	Sterimol/B3: 5.00424
Sterimol/B4: 5.96021	Sterimol/L: 17.698

Surface and Volume Properties
Accessible surface: 613.115	Positive charged surface: 311.978	Negative charged surface: 301.137	Volume: 335.375
Hydrophobic surface: 398.051	Hydrophilic surface: 215.064

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.