MMsINC Database Search


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MMsINC code: MMs00789015

Type: Neutral
Formula: C₁₆H₁₃Cl₂N₃O

SMILES:

Clc1cc(ccc1Cl)Cn1c2c(nc1CNC=O)cccc2

InChI:

InChI=1/C16H13Cl2N3O/c17-12-6-5-11(7-13(12)18)9-21-15-4-2-1-3-14(15)20-16(21)8-19-10-22/h1-7,10H,8-9H2,(H,19,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.6209 kcal/mol

Physical Properties
Molecular Weight: 334.206 g/mol	logS: -4.8093	SlogP: 4.1702	Reactive groups: 0

Topological Properties
Globularity: 0.148897	Sterimol/B1: 2.98711	Sterimol/B2: 4.23348	Sterimol/B3: 6.24287
Sterimol/B4: 7.34396	Sterimol/L: 12.2996

Surface and Volume Properties
Accessible surface: 541.854	Positive charged surface: 253.13	Negative charged surface: 288.724	Volume: 291.25
Hydrophobic surface: 417.845	Hydrophilic surface: 124.009

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.