MMsINC Database Search


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MMsINC code: MMs00139030

Type: Neutral
Formula: C₂₀H₁₄N₄O

SMILES:

O=C(N(CC#N)CC#N)c1cc(nc2c1cccc2)-c1ccccc1

InChI:

InChI=1/C20H14N4O/c21-10-12-24(13-11-22)20(25)17-14-19(15-6-2-1-3-7-15)23-18-9-5-4-8-16(17)18/h1-9,14H,12-13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.6911 kcal/mol

Physical Properties
Molecular Weight: 326.359 g/mol	logS: -5.16348	SlogP: 3.39117	Reactive groups: 0

Topological Properties
Globularity: 0.0917253	Sterimol/B1: 3.68644	Sterimol/B2: 5.2877	Sterimol/B3: 5.37466
Sterimol/B4: 8.08035	Sterimol/L: 13.5475

Surface and Volume Properties
Accessible surface: 581.296	Positive charged surface: 284.901	Negative charged surface: 287.81	Volume: 316.75
Hydrophobic surface: 381.811	Hydrophilic surface: 199.485

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.