MMsINC Database Search


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MMsINC code: MMs01365549

Type: Neutral
Formula: C₁₉H₁₆N₄O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\N1C(=Nc2c(cccc2)C1=O)C)CC

InChI:

InChI=1/C19H16N4O2/c1-3-22-16-11-7-5-9-14(16)17(19(22)25)21-23-12(2)20-15-10-6-4-8-13(15)18(23)24/h4-11H,3H2,1-2H3/b21-17+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=115.709 kcal/mol

Physical Properties
Molecular Weight: 332.363 g/mol	logS: -4.97091	SlogP: 2.9631	Reactive groups: 0

Topological Properties
Globularity: 0.100759	Sterimol/B1: 3.19499	Sterimol/B2: 4.10256	Sterimol/B3: 4.77768
Sterimol/B4: 5.68437	Sterimol/L: 16.1828

Surface and Volume Properties
Accessible surface: 551.918	Positive charged surface: 315.681	Negative charged surface: 236.237	Volume: 312.25
Hydrophobic surface: 436.466	Hydrophilic surface: 115.452

Pharmacophoric Properties
Hydrogen bond donors: 0	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.