MMsINC Database Search


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MMsINC code: MMs01752050

Type: Neutral
Formula: C₁₈H₁₂N₄O₂

SMILES:

O=C1N2C(NC(=O)c3c2n(nc3)-c2ccccc2)c2c1cccc2

InChI:

InChI=1/C18H12N4O2/c23-16-14-10-19-22(11-6-2-1-3-7-11)17(14)21-15(20-16)12-8-4-5-9-13(12)18(21)24/h1-10,15H,(H,20,23)/t15-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7721 kcal/mol

Physical Properties
Molecular Weight: 316.32 g/mol	logS: -4.01215	SlogP: 2.3702	Reactive groups: 0

Topological Properties
Globularity: 0.0633638	Sterimol/B1: 2.66376	Sterimol/B2: 3.02105	Sterimol/B3: 3.20507
Sterimol/B4: 8.21013	Sterimol/L: 14.0779

Surface and Volume Properties
Accessible surface: 513.216	Positive charged surface: 286.716	Negative charged surface: 226.499	Volume: 283.75
Hydrophobic surface: 412.817	Hydrophilic surface: 100.399

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.