MMsINC Database Search


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MMsINC code: MMs01781692

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

O=C/1N(c2c(cccc2)\C\1=N\NC(=O)c1ccc(nc1)C)C

InChI:

InChI=1/C16H14N4O2/c1-10-7-8-11(9-17-10)15(21)19-18-14-12-5-3-4-6-13(12)20(2)16(14)22/h3-9H,1-2H3,(H,19,21)/b18-14-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=99.5129 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -3.13714	SlogP: 1.50052	Reactive groups: 0

Topological Properties
Globularity: 0.00445429	Sterimol/B1: 2.51212	Sterimol/B2: 2.51337	Sterimol/B3: 3.95327
Sterimol/B4: 5.56267	Sterimol/L: 17.5437

Surface and Volume Properties
Accessible surface: 540.165	Positive charged surface: 340.312	Negative charged surface: 199.853	Volume: 276.75
Hydrophobic surface: 432.457	Hydrophilic surface: 107.708

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	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.