MMsINC Database Search


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MMsINC code: MMs02785183

Type: Neutral
Formula: C₂₀H₁₈ClN₅

SMILES:

Clc1ccc(cc1)-c1nc(nc2n(ncc12)Cc1ccccc1)N(C)C

InChI:

InChI=1/C20H18ClN5/c1-25(2)20-23-18(15-8-10-16(21)11-9-15)17-12-22-26(19(17)24-20)13-14-6-4-3-5-7-14/h3-12H,13H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.7751 kcal/mol

Physical Properties
Molecular Weight: 363.852 g/mol	logS: -6.65549	SlogP: 4.5274	Reactive groups: 0

Topological Properties
Globularity: 0.0895419	Sterimol/B1: 2.54074	Sterimol/B2: 3.46445	Sterimol/B3: 4.5525
Sterimol/B4: 9.17033	Sterimol/L: 16.4775

Surface and Volume Properties
Accessible surface: 612.882	Positive charged surface: 378.972	Negative charged surface: 224.739	Volume: 345.5
Hydrophobic surface: 570.049	Hydrophilic surface: 42.833

Pharmacophoric Properties
Hydrogen bond donors: 0	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.