MMsINC Database Search


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MMsINC code: MMs02768234

Type: Neutral
Formula: C₁₈H₁₂N₄O₂

SMILES:

o1c(ccc1\C=N\NC(=O)c1cccnc1)-c1ccccc1C#N

InChI:

InChI=1/C18H12N4O2/c19-10-13-4-1-2-6-16(13)17-8-7-15(24-17)12-21-22-18(23)14-5-3-9-20-11-14/h1-9,11-12H,(H,22,23)/b21-12+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7363 kcal/mol

Physical Properties
Molecular Weight: 316.32 g/mol	logS: -4.77769	SlogP: 2.97718	Reactive groups: 0

Topological Properties
Globularity: 0.0236763	Sterimol/B1: 2.70734	Sterimol/B2: 2.91972	Sterimol/B3: 4.61893
Sterimol/B4: 7.01262	Sterimol/L: 18.6853

Surface and Volume Properties
Accessible surface: 588.542	Positive charged surface: 342.729	Negative charged surface: 245.813	Volume: 295.75
Hydrophobic surface: 419.331	Hydrophilic surface: 169.211

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.