MMsINC Database Search


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MMsINC code: MMs00962621

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

Oc1ccccc1-c1nc2n(C=CC=N2)c1Nc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=121.547 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -5.50183	SlogP: 4.49432	Reactive groups: 0

Topological Properties
Globularity: 0.167972	Sterimol/B1: 2.56544	Sterimol/B2: 4.79119	Sterimol/B3: 5.22787
Sterimol/B4: 8.67461	Sterimol/L: 13.5297

Surface and Volume Properties
Accessible surface: 557.896	Positive charged surface: 340.072	Negative charged surface: 217.824	Volume: 307.25
Hydrophobic surface: 439.367	Hydrophilic surface: 118.529

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.