MMsINC Database Search


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MMsINC code: MMs00938735

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

Oc1ccccc1-c1nc2n(C=CN=C2)c1Nc1ccccc1C

InChI:

InChI=1/C19H16N4O/c1-13-6-2-4-8-15(13)21-19-18(14-7-3-5-9-16(14)24)22-17-12-20-10-11-23(17)19/h2-12,21,24H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.941 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -4.12925	SlogP: 4.16842	Reactive groups: 0

Topological Properties
Globularity: 0.176187	Sterimol/B1: 2.21106	Sterimol/B2: 2.93895	Sterimol/B3: 6.29079
Sterimol/B4: 9.06999	Sterimol/L: 12.9455

Surface and Volume Properties
Accessible surface: 547.992	Positive charged surface: 351.561	Negative charged surface: 196.432	Volume: 305.75
Hydrophobic surface: 451.414	Hydrophilic surface: 96.578

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.