MMsINC Database Search


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MMsINC code: MMs00586192

Type: Neutral
Formula: C₁₈H₁₇ClN₄

SMILES:

Clc1ccc(Nc2nc(nc(c2)C)NCc2ccccc2)cc1

InChI:

InChI=1/C18H17ClN4/c1-13-11-17(22-16-9-7-15(19)8-10-16)23-18(21-13)20-12-14-5-3-2-4-6-14/h2-11H,12H2,1H3,(H2,20,21,22,23)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5844 kcal/mol

Physical Properties
Molecular Weight: 324.815 g/mol	logS: -5.4331	SlogP: 5.06052	Reactive groups: 0

Topological Properties
Globularity: 0.071598	Sterimol/B1: 1.969	Sterimol/B2: 3.41105	Sterimol/B3: 3.89327
Sterimol/B4: 12.0836	Sterimol/L: 14.7359

Surface and Volume Properties
Accessible surface: 599.787	Positive charged surface: 340.577	Negative charged surface: 259.21	Volume: 311.5
Hydrophobic surface: 538.801	Hydrophilic surface: 60.986

Pharmacophoric Properties
Hydrogen bond donors: 2	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.