MMsINC Database Search


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MMsINC code: MMs01837071

Type: Neutral
Formula: C₂₁H₁₆ClN₃O₃

SMILES:

Clc1ccc(cc1)CN1C(=CC=2OC(N)=C(C#N)C(C=2C1=O)c1occc1)C

InChI:

InChI=1/C21H16ClN3O3/c1-12-9-17-19(21(26)25(12)11-13-4-6-14(22)7-5-13)18(16-3-2-8-27-16)15(10-23)20(24)28-17/h2-9,18H,11,24H2,1H3/t18-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3055 kcal/mol

Physical Properties
Molecular Weight: 393.83 g/mol	logS: -6.1189	SlogP: 4.20738	Reactive groups: 0

Topological Properties
Globularity: 0.223767	Sterimol/B1: 2.68215	Sterimol/B2: 2.74228	Sterimol/B3: 6.89791
Sterimol/B4: 7.35552	Sterimol/L: 14.8252

Surface and Volume Properties
Accessible surface: 613.542	Positive charged surface: 301.051	Negative charged surface: 312.491	Volume: 347.5
Hydrophobic surface: 466.36	Hydrophilic surface: 147.182

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.