MMsINC Database Search


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MMsINC code: MMs02997030

Type: Neutral
Formula: C₁₇H₁₂Cl₂N₂O

SMILES:

Clc1c(C)c(Cl)cc(\C=N\c2c3ncccc3ccc2)c1O

InChI:

InChI=1/C17H12Cl2N2O/c1-10-13(18)8-12(17(22)15(10)19)9-21-14-6-2-4-11-5-3-7-20-16(11)14/h2-9,22H,1H3/b21-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.072 kcal/mol

Physical Properties
Molecular Weight: 331.202 g/mol	logS: -5.16526	SlogP: 5.30622	Reactive groups: 0

Topological Properties
Globularity: 0.0415418	Sterimol/B1: 3.53957	Sterimol/B2: 3.68304	Sterimol/B3: 4.32467
Sterimol/B4: 5.46671	Sterimol/L: 15.8315

Surface and Volume Properties
Accessible surface: 548.411	Positive charged surface: 285.043	Negative charged surface: 257.697	Volume: 291
Hydrophobic surface: 488.599	Hydrophilic surface: 59.812

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.