MMsINC Database Search


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MMsINC code: MMs01742457

Type: Neutral
Formula: C₁₃H₁₄ClN₃O

SMILES:

Clc1nc(nc(C)c1Cc1ccc(OC)cc1)N

InChI:

InChI=1/C13H14ClN3O/c1-8-11(12(14)17-13(15)16-8)7-9-3-5-10(18-2)6-4-9/h3-6H,7H2,1-2H3,(H2,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=26.3684 kcal/mol

Physical Properties
Molecular Weight: 263.728 g/mol	logS: -3.82261	SlogP: 2.61999	Reactive groups: 0

Topological Properties
Globularity: 0.14235	Sterimol/B1: 2.00789	Sterimol/B2: 3.0405	Sterimol/B3: 4.65633
Sterimol/B4: 6.51621	Sterimol/L: 14.0128

Surface and Volume Properties
Accessible surface: 460.426	Positive charged surface: 291.552	Negative charged surface: 168.874	Volume: 242
Hydrophobic surface: 335.886	Hydrophilic surface: 124.54

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.