MMsINC Database Search


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MMsINC code: MMs02408601

Type: Neutral
Formula: C₁₆H₁₁ClN₂O

SMILES:

Clc1ccc(N=Nc2c3c(cccc3)c(O)cc2)cc1

InChI:

InChI=1/C16H11ClN2O/c17-11-5-7-12(8-6-11)18-19-15-9-10-16(20)14-4-2-1-3-13(14)15/h1-10,20H/b19-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.0581 kcal/mol

Physical Properties
Molecular Weight: 282.73 g/mol	logS: -5.5279	SlogP: 5.6142	Reactive groups: 0

Topological Properties
Globularity: 0.00159082	Sterimol/B1: 2.14982	Sterimol/B2: 2.18349	Sterimol/B3: 2.55463
Sterimol/B4: 7.53928	Sterimol/L: 15.8516

Surface and Volume Properties
Accessible surface: 507.94	Positive charged surface: 227.878	Negative charged surface: 268.991	Volume: 259.75
Hydrophobic surface: 462.828	Hydrophilic surface: 45.112

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.