MMsINC Database Search


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MMsINC code: MMs00533836

Type: Neutral
Formula: C₂₁H₁₄ClN₃O

SMILES:

Clc1ccccc1\C=C\C=N\c1ccc(cc1)-c1oc2cccnc2n1

InChI:

InChI=1/C21H14ClN3O/c22-18-7-2-1-5-15(18)6-3-13-23-17-11-9-16(10-12-17)21-25-20-19(26-21)8-4-14-24-20/h1-14H/b6-3+,23-13+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.4045 kcal/mol

Physical Properties
Molecular Weight: 359.816 g/mol	logS: -8.31688	SlogP: 5.9589	Reactive groups: 0

Topological Properties
Globularity: 0.00891126	Sterimol/B1: 2.43273	Sterimol/B2: 3.3209	Sterimol/B3: 3.65648
Sterimol/B4: 5.95053	Sterimol/L: 22.1819

Surface and Volume Properties
Accessible surface: 639.895	Positive charged surface: 327.542	Negative charged surface: 312.353	Volume: 337.125
Hydrophobic surface: 554.029	Hydrophilic surface: 85.866

Pharmacophoric Properties
Hydrogen bond donors: 0	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.