MMsINC Database Search


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MMsINC code: MMs00968667

Type: Neutral
Formula: C₂₁H₂₀ClN₅

SMILES:

Clc1ccc(cc1)CCNc1nc2c(nc1-n1nc(cc1C)C)cccc2

InChI:

InChI=1/C21H20ClN5/c1-14-13-15(2)27(26-14)21-20(24-18-5-3-4-6-19(18)25-21)23-12-11-16-7-9-17(22)10-8-16/h3-10,13H,11-12H2,1-2H3,(H,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.128 kcal/mol

Physical Properties
Molecular Weight: 377.879 g/mol	logS: -4.44741	SlogP: 4.74031	Reactive groups: 0

Topological Properties
Globularity: 0.0810271	Sterimol/B1: 2.20429	Sterimol/B2: 2.49794	Sterimol/B3: 5.0222
Sterimol/B4: 12.2472	Sterimol/L: 16.8732

Surface and Volume Properties
Accessible surface: 673.442	Positive charged surface: 376.767	Negative charged surface: 296.675	Volume: 361.75
Hydrophobic surface: 614.956	Hydrophilic surface: 58.486

Pharmacophoric Properties
Hydrogen bond donors: 1	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.