MMsINC Database Search


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MMsINC code: MMs02008192

Type: Neutral
Formula: C₁₅H₁₄N₄O

SMILES:

O=C(Nc1cc(ccc1C)-c1nc2n(c1)C=CC=N2)C

InChI:

InChI=1/C15H14N4O/c1-10-4-5-12(8-13(10)17-11(2)20)14-9-19-7-3-6-16-15(19)18-14/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)=74.9692 kcal/mol

Physical Properties
Molecular Weight: 266.304 g/mol	logS: -3.8282	SlogP: 3.00352	Reactive groups: 0

Topological Properties
Globularity: 0.0097405	Sterimol/B1: 2.51181	Sterimol/B2: 2.60755	Sterimol/B3: 3.01589
Sterimol/B4: 7.3582	Sterimol/L: 14.9619

Surface and Volume Properties
Accessible surface: 503.139	Positive charged surface: 303.148	Negative charged surface: 199.991	Volume: 257.625
Hydrophobic surface: 371.972	Hydrophilic surface: 131.167

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.