MMsINC Database Search


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MMsINC code: MMs02915138

Type: Neutral
Formula: C₁₉H₁₅N₃O₂

SMILES:

O(C)c1ccccc1NC(=O)\C(=C/c1c2c([nH]c1)cccc2)\C#N

InChI:

InChI=1/C19H15N3O2/c1-24-18-9-5-4-8-17(18)22-19(23)13(11-20)10-14-12-21-16-7-3-2-6-15(14)16/h2-10,12,21H,1H3,(H,22,23)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.1437 kcal/mol

Physical Properties
Molecular Weight: 317.348 g/mol	logS: -4.58793	SlogP: 3.72218	Reactive groups: 0

Topological Properties
Globularity: 0.0260496	Sterimol/B1: 2.28326	Sterimol/B2: 2.70692	Sterimol/B3: 3.97329
Sterimol/B4: 6.96996	Sterimol/L: 17.5181

Surface and Volume Properties
Accessible surface: 572.448	Positive charged surface: 328.532	Negative charged surface: 238.538	Volume: 305
Hydrophobic surface: 434.731	Hydrophilic surface: 137.717

Pharmacophoric Properties
Hydrogen bond donors: 2	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.