MMsINC Database Search


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MMsINC code: MMs02820011

Type: Neutral
Formula: C₁₅H₁₆ClN₃O

SMILES:

Clc1cc(NC(=O)Nc2nc(cc(c2)C)C)c(cc1)C

InChI:

InChI=1/C15H16ClN3O/c1-9-6-11(3)17-14(7-9)19-15(20)18-13-8-12(16)5-4-10(13)2/h4-8H,1-3H3,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.8409 kcal/mol

Physical Properties
Molecular Weight: 289.766 g/mol	logS: -3.98724	SlogP: 4.30426	Reactive groups: 0

Topological Properties
Globularity: 0.022156	Sterimol/B1: 2.08654	Sterimol/B2: 2.24595	Sterimol/B3: 3.6042
Sterimol/B4: 7.84566	Sterimol/L: 15.3718

Surface and Volume Properties
Accessible surface: 540.516	Positive charged surface: 306.358	Negative charged surface: 234.158	Volume: 272.875
Hydrophobic surface: 477.464	Hydrophilic surface: 63.052

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.