MMsINC Database Search


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MMsINC code: MMs01267204

Type: Neutral
Formula: C₂₁H₁₈ClN₃

SMILES:

Clc1ccc(cc1)-c1nc2n(nc(c2c(c1)C)C)-c1ccccc1C

InChI:

InChI=1/C21H18ClN3/c1-13-6-4-5-7-19(13)25-21-20(15(3)24-25)14(2)12-18(23-21)16-8-10-17(22)11-9-16/h4-12H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.605 kcal/mol

Physical Properties
Molecular Weight: 347.849 g/mol	logS: -7.44164	SlogP: 5.66616	Reactive groups: 0

Topological Properties
Globularity: 0.059141	Sterimol/B1: 2.31732	Sterimol/B2: 4.68973	Sterimol/B3: 5.76277
Sterimol/B4: 6.36201	Sterimol/L: 14.9897

Surface and Volume Properties
Accessible surface: 597.931	Positive charged surface: 294.201	Negative charged surface: 292.827	Volume: 337.75
Hydrophobic surface: 580.863	Hydrophilic surface: 17.068

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

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Ions/Tautomers related molecules: no related molecules available.