MMsINC Database Search


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MMsINC code: MMs01750773

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

O(C)c1cc(ccc1)-c1nc2nc3c(nc2n1CC=C)cccc3

InChI:

InChI=1/C19H16N4O/c1-3-11-23-18(13-7-6-8-14(12-13)24-2)22-17-19(23)21-16-10-5-4-9-15(16)20-17/h3-10,12H,1,11H2,2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.857 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -6.70418	SlogP: 4.1075	Reactive groups: 0

Topological Properties
Globularity: 0.0192667	Sterimol/B1: 2.79368	Sterimol/B2: 2.96252	Sterimol/B3: 3.0348
Sterimol/B4: 8.08491	Sterimol/L: 17.196

Surface and Volume Properties
Accessible surface: 569.461	Positive charged surface: 357.509	Negative charged surface: 211.952	Volume: 306.25
Hydrophobic surface: 444.844	Hydrophilic surface: 124.617

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.