MMsINC Database Search


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MMsINC code: MMs01691777

Type: Tautomer
Formula: C₁₈H₁₈ClN₃

SMILES:

Clc1n(nc(C)c1CNCc1ccccc1)-c1ccccc1

InChI:

InChI=1/C18H18ClN3/c1-14-17(13-20-12-15-8-4-2-5-9-15)18(19)22(21-14)16-10-6-3-7-11-16/h2-11,20H,12-13H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5663 kcal/mol

Physical Properties
Molecular Weight: 311.816 g/mol	logS: -4.40613	SlogP: 4.65672	Reactive groups: 0

Topological Properties
Globularity: 0.0982869	Sterimol/B1: 2.26739	Sterimol/B2: 3.60818	Sterimol/B3: 4.32363
Sterimol/B4: 8.26715	Sterimol/L: 16.6211

Surface and Volume Properties
Accessible surface: 575.726	Positive charged surface: 306.902	Negative charged surface: 268.824	Volume: 309.25
Hydrophobic surface: 543.126	Hydrophilic surface: 32.6

Pharmacophoric Properties
Hydrogen bond donors: 1	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

search links for this molecule:

Parent related molecule:

MMs01691776
ENAMINE-ZINC06650938