MMsINC Database Search


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MMsINC code: MMs02031727

Type: Neutral
Formula: C₁₈H₁₇ClN₄O

SMILES:

Clc1ccccc1Nc1nc(N2CCOCC2)c2c(n1)cccc2

InChI:

InChI=1/C18H17ClN4O/c19-14-6-2-4-8-16(14)21-18-20-15-7-3-1-5-13(15)17(22-18)23-9-11-24-12-10-23/h1-8H,9-12H2,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=118.11 kcal/mol

Physical Properties
Molecular Weight: 340.814 g/mol	logS: -5.62092	SlogP: 3.8634	Reactive groups: 0

Topological Properties
Globularity: 0.0740883	Sterimol/B1: 2.84331	Sterimol/B2: 3.25303	Sterimol/B3: 3.91847
Sterimol/B4: 9.16397	Sterimol/L: 15.0714

Surface and Volume Properties
Accessible surface: 572.839	Positive charged surface: 358.151	Negative charged surface: 210.853	Volume: 313.5
Hydrophobic surface: 512.94	Hydrophilic surface: 59.899

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.