MMsINC Database Search


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MMsINC code: MMs00086386

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=C1N(N(C)C(C)=C1\N=C\1/c2c(NC/1=O)cccc2)c1ccccc1

InChI:

InChI=1/C19H16N4O2/c1-12-16(19(25)23(22(12)2)13-8-4-3-5-9-13)21-17-14-10-6-7-11-15(14)20-18(17)24/h3-11H,1-2H3,(H,20,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=147.861 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.59192	SlogP: 2.5529	Reactive groups: 0

Topological Properties
Globularity: 0.187909	Sterimol/B1: 2.41748	Sterimol/B2: 2.71512	Sterimol/B3: 5.50515
Sterimol/B4: 7.66614	Sterimol/L: 14.8169

Surface and Volume Properties
Accessible surface: 550.911	Positive charged surface: 315.884	Negative charged surface: 235.028	Volume: 312.25
Hydrophobic surface: 424.677	Hydrophilic surface: 126.234

Pharmacophoric Properties
Hydrogen bond donors: 1	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.