MMsINC Database Search


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MMsINC code: MMs00415471

Type: Neutral
Formula: C₁₈H₁₅ClN₆

SMILES:

Clc1ccc(Nc2nc(nc3n(nnc23)Cc2ccccc2)C)cc1

InChI:

InChI=1/C18H15ClN6/c1-12-20-17(22-15-9-7-14(19)8-10-15)16-18(21-12)25(24-23-16)11-13-5-3-2-4-6-13/h2-10H,11H2,1H3,(H,20,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.2863 kcal/mol

Physical Properties
Molecular Weight: 350.813 g/mol	logS: -5.14409	SlogP: 4.24142	Reactive groups: 0

Topological Properties
Globularity: 0.0857018	Sterimol/B1: 2.05075	Sterimol/B2: 2.43989	Sterimol/B3: 5.50567
Sterimol/B4: 7.24062	Sterimol/L: 17.4467

Surface and Volume Properties
Accessible surface: 599.795	Positive charged surface: 314.459	Negative charged surface: 285.336	Volume: 321
Hydrophobic surface: 497.052	Hydrophilic surface: 102.743

Pharmacophoric Properties
Hydrogen bond donors: 1	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.