MMsINC Database Search


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MMsINC code: MMs01837621

Type: Neutral
Formula: C₂₀H₁₇ClFN₅

SMILES:

Clc1ccc(N2CCN(CC2)c2ncnc3c2[nH]c2c3cc(F)cc2)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.531 kcal/mol

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

Topological Properties
Globularity: 0.0321576	Sterimol/B1: 2.23923	Sterimol/B2: 3.50114	Sterimol/B3: 4.18492
Sterimol/B4: 7.00317	Sterimol/L: 19.6602

Surface and Volume Properties
Accessible surface: 613.828	Positive charged surface: 348.333	Negative charged surface: 258.956	Volume: 337
Hydrophobic surface: 510.959	Hydrophilic surface: 102.869

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.