MMsINC Database Search


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MMsINC code: MMs01000425

Type: Neutral
Formula: C₁₆H₁₂ClN₃O

SMILES:

Clc1ccc(cc1)C1Nc2n(c3c(n2)cccc3)C(=O)C1

InChI:

InChI=1/C16H12ClN3O/c17-11-7-5-10(6-8-11)13-9-15(21)20-14-4-2-1-3-12(14)18-16(20)19-13/h1-8,13H,9H2,(H,18,19)/t13-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.2243 kcal/mol

Physical Properties
Molecular Weight: 297.745 g/mol	logS: -5.01705	SlogP: 3.9823	Reactive groups: 0

Topological Properties
Globularity: 0.164291	Sterimol/B1: 3.54314	Sterimol/B2: 4.40568	Sterimol/B3: 5.15159
Sterimol/B4: 5.59302	Sterimol/L: 13.5496

Surface and Volume Properties
Accessible surface: 493.329	Positive charged surface: 232.989	Negative charged surface: 260.34	Volume: 263.75
Hydrophobic surface: 399.254	Hydrophilic surface: 94.075

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.