MMsINC Database Search


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MMsINC code: MMs01583243

Type: Neutral
Formula: C₂₀H₁₂N₄O

SMILES:

O=C1NC(=Nc2c1cccc2)/C(=C\c1cc2ncccc2cc1)/C#N

InChI:

InChI=1/C20H12N4O/c21-12-15(10-13-7-8-14-4-3-9-22-18(14)11-13)19-23-17-6-2-1-5-16(17)20(25)24-19/h1-11H,(H,23,24,25)/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.112 kcal/mol

Physical Properties
Molecular Weight: 324.343 g/mol	logS: -5.44067	SlogP: 3.61538	Reactive groups: 0

Topological Properties
Globularity: 0.0152432	Sterimol/B1: 2.578	Sterimol/B2: 3.2703	Sterimol/B3: 3.73902
Sterimol/B4: 5.20883	Sterimol/L: 18.3081

Surface and Volume Properties
Accessible surface: 558.419	Positive charged surface: 305.998	Negative charged surface: 246.928	Volume: 305.875
Hydrophobic surface: 408.318	Hydrophilic surface: 150.101

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.