MMsINC Database Search


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MMsINC code: MMs00131450

Type: Neutral
Formula: C₁₇H₁₈ClN₃O

SMILES:

ClC=1C=Cc2n(C=1)c(NC(C)(C)C)c(n2)-c1ccc(O)cc1

InChI:

InChI=1/C17H18ClN3O/c1-17(2,3)20-16-15(11-4-7-13(22)8-5-11)19-14-9-6-12(18)10-21(14)16/h4-10,20,22H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=286.854 kcal/mol

Physical Properties
Molecular Weight: 315.804 g/mol	logS: -4.56913	SlogP: 4.639	Reactive groups: 0

Topological Properties
Globularity: 0.0755012	Sterimol/B1: 2.40369	Sterimol/B2: 4.13187	Sterimol/B3: 4.71677
Sterimol/B4: 6.94303	Sterimol/L: 15.4247

Surface and Volume Properties
Accessible surface: 525.968	Positive charged surface: 287.056	Negative charged surface: 238.911	Volume: 292
Hydrophobic surface: 408.382	Hydrophilic surface: 117.586

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: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.