MMsINC Database Search


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MMsINC code: MMs01794756

Type: Neutral
Formula: C₂₀H₁₆ClN₃O₂

SMILES:

Clc1ccc(N2C(=O)C3N(C(c4[nH]c5c(c4C3)cccc5)C)C2=O)cc1

InChI:

InChI=1/C20H16ClN3O2/c1-11-18-15(14-4-2-3-5-16(14)22-18)10-17-19(25)24(20(26)23(11)17)13-8-6-12(21)7-9-13/h2-9,11,17,22H,10H2,1H3/t11-,17-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.2196 kcal/mol

Physical Properties
Molecular Weight: 365.82 g/mol	logS: -5.20845	SlogP: 4.37127	Reactive groups: 0

Topological Properties
Globularity: 0.0440295	Sterimol/B1: 2.1663	Sterimol/B2: 3.27023	Sterimol/B3: 3.8866
Sterimol/B4: 7.25097	Sterimol/L: 18.5566

Surface and Volume Properties
Accessible surface: 571.365	Positive charged surface: 296.682	Negative charged surface: 269.57	Volume: 326.625
Hydrophobic surface: 479.893	Hydrophilic surface: 91.472

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

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.