MMsINC Database Search


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MMsINC code: MMs02008311

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

O=C(Nc1cc(ccc1)-c1nc2n(C=CC=N2)c1C)C

InChI:

InChI=1/C15H14N4O/c1-10-14(18-15-16-7-4-8-19(10)15)12-5-3-6-13(9-12)17-11(2)20/h3-9H,1-2H3,(H,17,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.2087 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -3.98112	SlogP: 3.00352	Reactive groups: 0

Topological Properties
Globularity: 0.026967	Sterimol/B1: 2.20032	Sterimol/B2: 3.16702	Sterimol/B3: 3.38285
Sterimol/B4: 6.99313	Sterimol/L: 15.0836

Surface and Volume Properties
Accessible surface: 496.345	Positive charged surface: 300.507	Negative charged surface: 195.838	Volume: 255.25
Hydrophobic surface: 367.039	Hydrophilic surface: 129.306

Pharmacophoric Properties
Hydrogen bond donors: 1	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.