MMsINC Database Search


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MMsINC code: MMs01752607

Type: Neutral
Formula: C₁₉H₁₄N₄O

SMILES:

O=C(N\N=C\c1c2c(ccc1)cccc2)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C19H14N4O/c24-19(14-8-9-17-18(10-14)21-12-20-17)23-22-11-15-6-3-5-13-4-1-2-7-16(13)15/h1-12H,(H,20,21)(H,23,24)/b22-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=110.655 kcal/mol

Physical Properties
Molecular Weight: 314.348 g/mol	logS: -5.83573	SlogP: 3.48	Reactive groups: 0

Topological Properties
Globularity: 0.000337237	Sterimol/B1: 2.12889	Sterimol/B2: 2.25566	Sterimol/B3: 2.49988
Sterimol/B4: 7.50807	Sterimol/L: 18.326

Surface and Volume Properties
Accessible surface: 560.871	Positive charged surface: 325.72	Negative charged surface: 224.08	Volume: 297.75
Hydrophobic surface: 440.292	Hydrophilic surface: 120.579

Pharmacophoric Properties
Hydrogen bond donors: 3	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.