MMsINC Database Search


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MMsINC code: MMs03049138

Type: Neutral
Formula: C₁₈H₁₇ClN₄O

SMILES:

Clc1cc(-n2nc(c3CCNc23)Cc2ncccc2)c(OC)cc1

InChI:

InChI=1/C18H17ClN4O/c1-24-17-6-5-12(19)10-16(17)23-18-14(7-9-21-18)15(22-23)11-13-4-2-3-8-20-13/h2-6,8,10,21H,7,9,11H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=178.372 kcal/mol

Physical Properties
Molecular Weight: 340.814 g/mol	logS: -3.46568	SlogP: 3.48804	Reactive groups: 0

Topological Properties
Globularity: 0.1138	Sterimol/B1: 2.14942	Sterimol/B2: 3.16679	Sterimol/B3: 4.52225
Sterimol/B4: 9.79996	Sterimol/L: 14.5253

Surface and Volume Properties
Accessible surface: 591.213	Positive charged surface: 395.395	Negative charged surface: 195.818	Volume: 317.375
Hydrophobic surface: 548.015	Hydrophilic surface: 43.198

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.