MMsINC Database Search


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MMsINC code: MMs00505803

Type: Neutral
Formula: C₂₀H₁₇ClN₄O₂

SMILES:

Clc1ccccc1-c1noc(C)c1C(=O)NCCc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C20H17ClN4O2/c1-12-18(19(25-27-12)13-6-2-3-7-14(13)21)20(26)22-11-10-17-23-15-8-4-5-9-16(15)24-17/h2-9H,10-11H2,1H3,(H,22,26)(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.7142 kcal/mol

Physical Properties
Molecular Weight: 380.835 g/mol	logS: -5.70111	SlogP: 4.15219	Reactive groups: 0

Topological Properties
Globularity: 0.0594525	Sterimol/B1: 2.20892	Sterimol/B2: 3.85898	Sterimol/B3: 4.20279
Sterimol/B4: 10.3396	Sterimol/L: 16.9432

Surface and Volume Properties
Accessible surface: 650.245	Positive charged surface: 344.458	Negative charged surface: 305.787	Volume: 344.75
Hydrophobic surface: 556.826	Hydrophilic surface: 93.419

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.