MMsINC Database Search


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MMsINC code: MMs01753504

Type: Neutral
Formula: C₁₆H₁₃N₃O₂

SMILES:

O(C)c1ccc(cc1)\C=C(\C(=O)Nc1ncccc1)/C#N

InChI:

InChI=1/C16H13N3O2/c1-21-14-7-5-12(6-8-14)10-13(11-17)16(20)19-15-4-2-3-9-18-15/h2-10H,1H3,(H,18,19,20)/b13-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=80.2573 kcal/mol

Physical Properties
Molecular Weight: 279.299 g/mol	logS: -3.35115	SlogP: 2.63588	Reactive groups: 0

Topological Properties
Globularity: 0.0120039	Sterimol/B1: 2.50171	Sterimol/B2: 2.84857	Sterimol/B3: 3.27956
Sterimol/B4: 5.59754	Sterimol/L: 18.2016

Surface and Volume Properties
Accessible surface: 522.185	Positive charged surface: 324.114	Negative charged surface: 198.071	Volume: 269.5
Hydrophobic surface: 402.991	Hydrophilic surface: 119.194

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.