MMsINC Database Search


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MMsINC code: MMs01838296

Type: Neutral
Formula: C₂₁H₁₇ClN₄

SMILES:

Clc1nc2c(nc1N(C(C)c1cccnc1)c1ccccc1)cccc2

InChI:

InChI=1/C21H17ClN4/c1-15(16-8-7-13-23-14-16)26(17-9-3-2-4-10-17)21-20(22)24-18-11-5-6-12-19(18)25-21/h2-15H,1H3/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=140.582 kcal/mol

Physical Properties
Molecular Weight: 360.848 g/mol	logS: -4.62913	SlogP: 5.673	Reactive groups: 0

Topological Properties
Globularity: 0.198322	Sterimol/B1: 3.04036	Sterimol/B2: 3.06697	Sterimol/B3: 5.91571
Sterimol/B4: 7.71504	Sterimol/L: 14.657

Surface and Volume Properties
Accessible surface: 579.318	Positive charged surface: 312.597	Negative charged surface: 266.721	Volume: 341
Hydrophobic surface: 520.326	Hydrophilic surface: 58.992

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.