MMsINC Database Search


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MMsINC code: MMs00261232

Type: Neutral
Formula: C₂₁H₁₄Cl₂N₂O₂

SMILES:

Clc1cc(\C=N\c2cc(ccc2C)-c2oc3c(n2)cc(Cl)cc3)c(O)cc1

InChI:

InChI=1/C21H14Cl2N2O2/c1-12-2-3-13(21-25-18-10-16(23)5-7-20(18)27-21)9-17(12)24-11-14-8-15(22)4-6-19(14)26/h2-11,26H,1H3/b24-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.1307 kcal/mol

Physical Properties
Molecular Weight: 397.261 g/mol	logS: -7.89239	SlogP: 6.56622	Reactive groups: 0

Topological Properties
Globularity: 0.0308191	Sterimol/B1: 2.34365	Sterimol/B2: 3.48253	Sterimol/B3: 3.74811
Sterimol/B4: 9.92131	Sterimol/L: 19.0932

Surface and Volume Properties
Accessible surface: 644.146	Positive charged surface: 311.562	Negative charged surface: 332.584	Volume: 351.25
Hydrophobic surface: 562.957	Hydrophilic surface: 81.189

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: 1	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.