MMsINC Database Search


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MMsINC code: MMs00514088

Type: Neutral
Formula: C₂₁H₁₆ClN₅

SMILES:

Clc1ccc(cc1)-c1nc2-c3c(n(nc3C)-c3ncccc3)CCc2cn1

InChI:

InChI=1/C21H16ClN5/c1-13-19-17(27(26-13)18-4-2-3-11-23-18)10-7-15-12-24-21(25-20(15)19)14-5-8-16(22)9-6-14/h2-6,8-9,11-12H,7,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.8857 kcal/mol

Physical Properties
Molecular Weight: 373.847 g/mol	logS: -5.99511	SlogP: 4.45166	Reactive groups: 0

Topological Properties
Globularity: 0.014043	Sterimol/B1: 2.4581	Sterimol/B2: 2.55774	Sterimol/B3: 3.5955
Sterimol/B4: 7.94895	Sterimol/L: 19.7639

Surface and Volume Properties
Accessible surface: 611.126	Positive charged surface: 356.855	Negative charged surface: 249.675	Volume: 344.625
Hydrophobic surface: 556.291	Hydrophilic surface: 54.835

Pharmacophoric Properties
Hydrogen bond donors: 0	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.