MMsINC Database Search


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MMsINC code: MMs02696757

Type: Neutral
Formula: C₂₀H₁₇ClN₄

SMILES:

Clc1ccccc1Cn1c2c(nc1Nc1ncccc1C)cccc2

InChI:

InChI=1/C20H17ClN4/c1-14-7-6-12-22-19(14)24-20-23-17-10-4-5-11-18(17)25(20)13-15-8-2-3-9-16(15)21/h2-12H,13H2,1H3,(H,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.1937 kcal/mol

Physical Properties
Molecular Weight: 348.837 g/mol	logS: -5.63643	SlogP: 5.45142	Reactive groups: 0

Topological Properties
Globularity: 0.113708	Sterimol/B1: 2.60049	Sterimol/B2: 4.81775	Sterimol/B3: 4.8291
Sterimol/B4: 7.37119	Sterimol/L: 13.8743

Surface and Volume Properties
Accessible surface: 569.406	Positive charged surface: 326.023	Negative charged surface: 243.383	Volume: 331.625
Hydrophobic surface: 522.802	Hydrophilic surface: 46.604

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.