MMsINC Database Search


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MMsINC code: MMs00775785

Type: Neutral
Formula: C₁₆H₁₇ClN₄O₂

SMILES:

Clc1ccc(cc1)COc1ccc(cc1OC)\C=N\N=C(N)N

InChI:

InChI=1/C16H17ClN4O2/c1-22-15-8-12(9-20-21-16(18)19)4-7-14(15)23-10-11-2-5-13(17)6-3-11/h2-9H,10H2,1H3,(H4,18,19,21)/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.5921 kcal/mol

Physical Properties
Molecular Weight: 332.791 g/mol	logS: -4.52117	SlogP: 2.8013	Reactive groups: 0

Topological Properties
Globularity: 0.0322194	Sterimol/B1: 2.27403	Sterimol/B2: 3.61726	Sterimol/B3: 3.62257
Sterimol/B4: 8.53896	Sterimol/L: 20.3771

Surface and Volume Properties
Accessible surface: 615.89	Positive charged surface: 385.878	Negative charged surface: 230.011	Volume: 311.25
Hydrophobic surface: 426.182	Hydrophilic surface: 189.708

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.