MMsINC Database Search


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MMsINC code: MMs01730786

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

Oc1ccccc1NC(=O)\C(=C\c1c2c([nH]c1)cccc2)\C#N

InChI:

InChI=1/C18H13N3O2/c19-10-12(18(23)21-16-7-3-4-8-17(16)22)9-13-11-20-15-6-2-1-5-14(13)15/h1-9,11,20,22H,(H,21,23)/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.8907 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -4.1756	SlogP: 3.41918	Reactive groups: 0

Topological Properties
Globularity: 0.0235677	Sterimol/B1: 2.44408	Sterimol/B2: 2.66132	Sterimol/B3: 3.56593
Sterimol/B4: 6.8553	Sterimol/L: 17.6246

Surface and Volume Properties
Accessible surface: 543.739	Positive charged surface: 280.959	Negative charged surface: 257.614	Volume: 286.625
Hydrophobic surface: 365.118	Hydrophilic surface: 178.621

Pharmacophoric Properties
Hydrogen bond donors: 3	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.