MMsINC Database Search


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MMsINC code: MMs00875460

Type: Neutral
Formula: C₂₀H₁₇ClN₄O

SMILES:

Clc1cc(ccc1)C(=O)Nc1nn(c2nc3c(cc12)cccc3)CCC

InChI:

InChI=1/C20H17ClN4O/c1-2-10-25-19-16(12-13-6-3-4-9-17(13)22-19)18(24-25)23-20(26)14-7-5-8-15(21)11-14/h3-9,11-12H,2,10H2,1H3,(H,23,24,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.3701 kcal/mol

Physical Properties
Molecular Weight: 364.836 g/mol	logS: -6.93173	SlogP: 5.1666	Reactive groups: 0

Topological Properties
Globularity: 0.0167868	Sterimol/B1: 2.1998	Sterimol/B2: 2.45392	Sterimol/B3: 3.2258
Sterimol/B4: 11.385	Sterimol/L: 16.7246

Surface and Volume Properties
Accessible surface: 630.127	Positive charged surface: 337.532	Negative charged surface: 282.228	Volume: 337.75
Hydrophobic surface: 536.993	Hydrophilic surface: 93.134

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.