MMsINC Database Search


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MMsINC code: MMs00137528

Type: Neutral
Formula: C₁₉H₁₄N₄O

SMILES:

O=C(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2)c1cccnc1

InChI:

InChI=1/C19H14N4O/c24-19(15-4-3-10-20-12-15)21-16-8-6-14(7-9-16)17-13-23-11-2-1-5-18(23)22-17/h1-13H,(H,21,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=89.8889 kcal/mol

Physical Properties
Molecular Weight: 314.348 g/mol	logS: -3.72275	SlogP: 3.6949	Reactive groups: 0

Topological Properties
Globularity: 0.00642068	Sterimol/B1: 2.46685	Sterimol/B2: 2.74008	Sterimol/B3: 3.05884
Sterimol/B4: 5.26912	Sterimol/L: 20.0883

Surface and Volume Properties
Accessible surface: 568.886	Positive charged surface: 329.846	Negative charged surface: 239.04	Volume: 300.25
Hydrophobic surface: 486.471	Hydrophilic surface: 82.415

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.