MMsINC Database Search


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MMsINC code: MMs02614292

Type: Neutral
Formula: C₁₈H₁₇ClN₄O₂

SMILES:

Clc1ccc(-n2ncc(c2)-c2ncc(cc2)C(=O)NCCCO)cc1

InChI:

InChI=1/C18H17ClN4O2/c19-15-3-5-16(6-4-15)23-12-14(11-22-23)17-7-2-13(10-21-17)18(25)20-8-1-9-24/h2-7,10-12,24H,1,8-9H2,(H,20,25)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=72.4684 kcal/mol

Physical Properties
Molecular Weight: 356.813 g/mol	logS: -3.55548	SlogP: 2.6999	Reactive groups: 0

Topological Properties
Globularity: 0.00393663	Sterimol/B1: 2.3734	Sterimol/B2: 2.37756	Sterimol/B3: 4.77403
Sterimol/B4: 5.30522	Sterimol/L: 21.3904

Surface and Volume Properties
Accessible surface: 632.407	Positive charged surface: 364.428	Negative charged surface: 267.979	Volume: 327
Hydrophobic surface: 489.579	Hydrophilic surface: 142.828

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.