MMsINC Database Search


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MMsINC code: MMs00852797

Type: Neutral
Formula: C₁₆H₁₄ClN₃O

SMILES:

Clc1ccc(nc1)NC(=O)Cc1c2c(n(c1)C)cccc2

InChI:

InChI=1/C16H14ClN3O/c1-20-10-11(13-4-2-3-5-14(13)20)8-16(21)19-15-7-6-12(17)9-18-15/h2-7,9-10H,8H2,1H3,(H,18,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4972 kcal/mol

Physical Properties
Molecular Weight: 299.761 g/mol	logS: -3.38766	SlogP: 3.76707	Reactive groups: 0

Topological Properties
Globularity: 0.118099	Sterimol/B1: 2.48275	Sterimol/B2: 3.49602	Sterimol/B3: 4.91614
Sterimol/B4: 7.38387	Sterimol/L: 15.397

Surface and Volume Properties
Accessible surface: 544.567	Positive charged surface: 324.291	Negative charged surface: 216.911	Volume: 279.75
Hydrophobic surface: 477.49	Hydrophilic surface: 67.077

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

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Ions/Tautomers related molecules: no related molecules available.