MMsINC Database Search


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MMsINC code: MMs01729384

Type: Neutral
Formula: C₁₉H₁₉ClN₄

SMILES:

Clc1cc(Nc2nc(nc(c2)C)NCc2ccccc2)ccc1C

InChI:

InChI=1/C19H19ClN4/c1-13-8-9-16(11-17(13)20)23-18-10-14(2)22-19(24-18)21-12-15-6-4-3-5-7-15/h3-11H,12H2,1-2H3,(H2,21,22,23,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.2761 kcal/mol

Physical Properties
Molecular Weight: 338.842 g/mol	logS: -5.59357	SlogP: 5.36894	Reactive groups: 0

Topological Properties
Globularity: 0.0682333	Sterimol/B1: 2.13327	Sterimol/B2: 3.3402	Sterimol/B3: 3.97622
Sterimol/B4: 10.8675	Sterimol/L: 15.6769

Surface and Volume Properties
Accessible surface: 624.644	Positive charged surface: 361.866	Negative charged surface: 262.777	Volume: 330
Hydrophobic surface: 564.074	Hydrophilic surface: 60.57

Pharmacophoric Properties
Hydrogen bond donors: 2	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.