MMsINC Database Search


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MMsINC code: MMs00110012

Type: Neutral
Formula: C₁₈H₁₃N₃O₂

SMILES:

O(CC(=O)Nc1ccccc1)c1ccc(cc1)C=C(C#N)C#N

InChI:

InChI=1/C18H13N3O2/c19-11-15(12-20)10-14-6-8-17(9-7-14)23-13-18(22)21-16-4-2-1-3-5-16/h1-10H,13H2,(H,21,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=96.24 kcal/mol

Physical Properties
Molecular Weight: 303.321 g/mol	logS: -4.6754	SlogP: 3.13467	Reactive groups: 0

Topological Properties
Globularity: 0.019596	Sterimol/B1: 2.78413	Sterimol/B2: 3.22957	Sterimol/B3: 3.93571
Sterimol/B4: 4.42205	Sterimol/L: 20.5879

Surface and Volume Properties
Accessible surface: 574.662	Positive charged surface: 302.752	Negative charged surface: 271.91	Volume: 291.5
Hydrophobic surface: 378.105	Hydrophilic surface: 196.557

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.