MMsINC Database Search


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MMsINC code: MMs00137621

Type: Neutral
Formula: C₁₅H₁₄ClN₃O

SMILES:

Clc1cc(Nc2nc(cc(C)c2C#N)C)c(OC)cc1

InChI:

InChI=1/C15H14ClN3O/c1-9-6-10(2)18-15(12(9)8-17)19-13-7-11(16)4-5-14(13)20-3/h4-7H,1-3H3,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=79.6264 kcal/mol

Physical Properties
Molecular Weight: 287.75 g/mol	logS: -3.98123	SlogP: 3.97572	Reactive groups: 0

Topological Properties
Globularity: 0.0466868	Sterimol/B1: 3.17972	Sterimol/B2: 3.19355	Sterimol/B3: 3.99712
Sterimol/B4: 7.61711	Sterimol/L: 13.2509

Surface and Volume Properties
Accessible surface: 516.168	Positive charged surface: 298.826	Negative charged surface: 217.342	Volume: 269.875
Hydrophobic surface: 429.871	Hydrophilic surface: 86.297

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.