MMsINC Database Search


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MMsINC code: MMs02847753

Type: Neutral
Formula: C₁₆H₁₂ClN₃O

SMILES:

Clc1cc\2c(C=Cc3ncccc3/C/2=N\C(=O)NC)cc1

InChI:

InChI=1/C16H12ClN3O/c1-18-16(21)20-15-12-3-2-8-19-14(12)7-5-10-4-6-11(17)9-13(10)15/h2-9H,1H3,(H,18,21)/b20-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.4489 kcal/mol

Physical Properties
Molecular Weight: 297.745 g/mol	logS: -4.01184	SlogP: 3.3956	Reactive groups: 0

Topological Properties
Globularity: 0.256942	Sterimol/B1: 2.72569	Sterimol/B2: 3.08256	Sterimol/B3: 5.49333
Sterimol/B4: 6.65427	Sterimol/L: 12.8226

Surface and Volume Properties
Accessible surface: 503.006	Positive charged surface: 291.553	Negative charged surface: 211.453	Volume: 269.125
Hydrophobic surface: 427.571	Hydrophilic surface: 75.435

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.