MMsINC Database Search


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MMsINC code: MMs01075747

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

Oc1ccc(NC(=O)\C(=C/c2c3c([nH]c2)cccc3)\C#N)cc1

InChI:

InChI=1/C18H13N3O2/c19-10-12(18(23)21-14-5-7-15(22)8-6-14)9-13-11-20-17-4-2-1-3-16(13)17/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)=84.2497 kcal/mol

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

Topological Properties
Globularity: 0.0823288	Sterimol/B1: 2.29313	Sterimol/B2: 3.846	Sterimol/B3: 5.02898
Sterimol/B4: 7.3856	Sterimol/L: 14.8326

Surface and Volume Properties
Accessible surface: 542.677	Positive charged surface: 296.284	Negative charged surface: 242.164	Volume: 285.25
Hydrophobic surface: 361.612	Hydrophilic surface: 181.065

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.