MMsINC Database Search


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MMsINC code: MMs03961687

Type: Neutral
Formula: C₁₉H₁₆N₄O

SMILES:

Oc1ccc(cc1)-c1nc2n(C=CC=N2)c1Nc1ccccc1C

InChI:

InChI=1/C19H16N4O/c1-13-5-2-3-6-16(13)21-18-17(14-7-9-15(24)10-8-14)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)=112.49 kcal/mol

Physical Properties
Molecular Weight: 316.364 g/mol	logS: -5.18838	SlogP: 4.49432	Reactive groups: 0

Topological Properties
Globularity: 0.151784	Sterimol/B1: 2.28354	Sterimol/B2: 3.22552	Sterimol/B3: 6.14899
Sterimol/B4: 9.11381	Sterimol/L: 13.9979

Surface and Volume Properties
Accessible surface: 551.341	Positive charged surface: 329.618	Negative charged surface: 221.724	Volume: 306.625
Hydrophobic surface: 419.356	Hydrophilic surface: 131.985

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.