MMsINC Database Search


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MMsINC code: MMs03312897

Type: Neutral
Formula: C₂₀H₁₉ClN₄O

SMILES:

Clc1ccc(cc1)Cn1nc(cc1)C(=O)N\N=C(\C)/c1ccc(cc1)C

InChI:

InChI=1/C20H19ClN4O/c1-14-3-7-17(8-4-14)15(2)22-23-20(26)19-11-12-25(24-19)13-16-5-9-18(21)10-6-16/h3-12H,13H2,1-2H3,(H,23,26)/b22-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=112.595 kcal/mol

Physical Properties
Molecular Weight: 366.852 g/mol	logS: -5.30339	SlogP: 4.31362	Reactive groups: 0

Topological Properties
Globularity: 0.0382319	Sterimol/B1: 3.48284	Sterimol/B2: 4.07985	Sterimol/B3: 5.99497
Sterimol/B4: 6.1972	Sterimol/L: 17.8615

Surface and Volume Properties
Accessible surface: 663.875	Positive charged surface: 347.101	Negative charged surface: 316.774	Volume: 351.875
Hydrophobic surface: 558.725	Hydrophilic surface: 105.15

Pharmacophoric Properties
Hydrogen bond donors: 1	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.