MMsINC Database Search


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MMsINC code: MMs02998277

Type: Neutral
Formula: C₁₆H₁₀Cl₂N₂O

SMILES:

Clc1cc(Cl)cc(\C=N\c2cc3ncccc3cc2)c1O

InChI:

InChI=1/C16H10Cl2N2O/c17-12-6-11(16(21)14(18)7-12)9-20-13-4-3-10-2-1-5-19-15(10)8-13/h1-9,21H/b20-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.4799 kcal/mol

Physical Properties
Molecular Weight: 317.175 g/mol	logS: -5.00479	SlogP: 4.9978	Reactive groups: 0

Topological Properties
Globularity: 0.0226915	Sterimol/B1: 2.96315	Sterimol/B2: 3.35425	Sterimol/B3: 4.30417
Sterimol/B4: 4.59912	Sterimol/L: 16.5737

Surface and Volume Properties
Accessible surface: 530.973	Positive charged surface: 246.944	Negative charged surface: 278.494	Volume: 275.625
Hydrophobic surface: 463.67	Hydrophilic surface: 67.303

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.