MMsINC Database Search


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MMsINC code: MMs01812015

Type: Neutral
Formula: C₂₀H₁₇ClFN₅

SMILES:

Clc1cc(N2CCN(CC2)c2ncnc3c2[nH]c2c3cc(F)cc2)ccc1

InChI:

InChI=1/C20H17ClFN5/c21-13-2-1-3-15(10-13)26-6-8-27(9-7-26)20-19-18(23-12-24-20)16-11-14(22)4-5-17(16)25-19/h1-5,10-12,25H,6-9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=169.166 kcal/mol

Physical Properties
Molecular Weight: 381.842 g/mol	logS: -5.53165	SlogP: 4.2302	Reactive groups: 0

Topological Properties
Globularity: 0.0344244	Sterimol/B1: 2.45647	Sterimol/B2: 2.90437	Sterimol/B3: 4.95527
Sterimol/B4: 7.56016	Sterimol/L: 18.6345

Surface and Volume Properties
Accessible surface: 608.508	Positive charged surface: 346.64	Negative charged surface: 255.899	Volume: 340
Hydrophobic surface: 508.737	Hydrophilic surface: 99.771

Pharmacophoric Properties
Hydrogen bond donors: 1	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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.