MMsINC Database Search


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MMsINC code: MMs01372452

Type: Neutral
Formula: C₁₅H₁₂ClN₃O

SMILES:

Clc1ccc(cc1)CNC(=O)c1n[nH]c2c1cccc2

InChI:

InChI=1/C15H12ClN3O/c16-11-7-5-10(6-8-11)9-17-15(20)14-12-3-1-2-4-13(12)18-19-14/h1-8H,9H2,(H,17,20)(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=52.3556 kcal/mol

Physical Properties
Molecular Weight: 285.734 g/mol	logS: -4.46884	SlogP: 3.4127	Reactive groups: 0

Topological Properties
Globularity: 0.0480406	Sterimol/B1: 2.58297	Sterimol/B2: 3.61847	Sterimol/B3: 3.61887
Sterimol/B4: 5.49448	Sterimol/L: 17.5352

Surface and Volume Properties
Accessible surface: 521.584	Positive charged surface: 257.991	Negative charged surface: 257.75	Volume: 262.5
Hydrophobic surface: 411.524	Hydrophilic surface: 110.06

Pharmacophoric Properties
Hydrogen bond donors: 3	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.