MMsINC Database Search


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MMsINC code: MMs02098432

Type: Neutral
Formula: C₁₃H₁₈ClN₅

SMILES:

Clc1ccc(cc1)Cn1nc(nc1N(C)C)N(C)C

InChI:

InChI=1/C13H18ClN5/c1-17(2)12-15-13(18(3)4)19(16-12)9-10-5-7-11(14)8-6-10/h5-8H,9H2,1-4H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.9047 kcal/mol

Physical Properties
Molecular Weight: 279.775 g/mol	logS: -3.43788	SlogP: 2.3782	Reactive groups: 0

Topological Properties
Globularity: 0.167614	Sterimol/B1: 3.1428	Sterimol/B2: 4.53088	Sterimol/B3: 4.9454
Sterimol/B4: 6.03551	Sterimol/L: 13.9971

Surface and Volume Properties
Accessible surface: 531.984	Positive charged surface: 394.819	Negative charged surface: 137.165	Volume: 274.75
Hydrophobic surface: 500.376	Hydrophilic surface: 31.608

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.