MMsINC Database Search


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MMsINC code: MMs01300062

Type: Neutral
Formula: C₂₀H₁₄N₄O

SMILES:

O(C)c1ccc(cc1)-c1nn(cc1C=C(C#N)C#N)-c1ccccc1

InChI:

InChI=1/C20H14N4O/c1-25-19-9-7-16(8-10-19)20-17(11-15(12-21)13-22)14-24(23-20)18-5-3-2-4-6-18/h2-11,14H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.569 kcal/mol

Physical Properties
Molecular Weight: 326.359 g/mol	logS: -5.22806	SlogP: 3.97847	Reactive groups: 0

Topological Properties
Globularity: 0.0185515	Sterimol/B1: 2.53606	Sterimol/B2: 3.28606	Sterimol/B3: 4.14763
Sterimol/B4: 8.65424	Sterimol/L: 17.3917

Surface and Volume Properties
Accessible surface: 591.053	Positive charged surface: 312.712	Negative charged surface: 278.341	Volume: 319.875
Hydrophobic surface: 419.806	Hydrophilic surface: 171.247

Pharmacophoric Properties
Hydrogen bond donors: 0	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.