MMsINC Database Search


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MMsINC code: MMs02425572

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\NC(=O)Cc1c2c([nH]c1)cccc2)C

InChI:

InChI=1/C19H16N4O2/c1-23-16-9-5-3-7-14(16)18(19(23)25)22-21-17(24)10-12-11-20-15-8-4-2-6-13(12)15/h2-9,11,20H,10H2,1H3,(H,21,24)/b22-18+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.949 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.43326	SlogP: 2.20727	Reactive groups: 0

Topological Properties
Globularity: 0.0793866	Sterimol/B1: 2.89543	Sterimol/B2: 4.62064	Sterimol/B3: 4.87196
Sterimol/B4: 7.21808	Sterimol/L: 17.1986

Surface and Volume Properties
Accessible surface: 588.613	Positive charged surface: 344.958	Negative charged surface: 240.101	Volume: 312
Hydrophobic surface: 438.805	Hydrophilic surface: 149.808

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.