MMsINC Database Search


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MMsINC code: MMs01604366

Type: Neutral
Formula: C₁₆H₁₄N₄O₂

SMILES:

O=C(Nc1[nH]c2c(n1)cccc2)c1cc(NC(=O)C)ccc1

InChI:

InChI=1/C16H14N4O2/c1-10(21)17-12-6-4-5-11(9-12)15(22)20-16-18-13-7-2-3-8-14(13)19-16/h2-9H,1H3,(H,17,21)(H2,18,19,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.8824 kcal/mol

Physical Properties
Molecular Weight: 294.314 g/mol	logS: -4.58576	SlogP: 2.7736	Reactive groups: 0

Topological Properties
Globularity: 0.00491342	Sterimol/B1: 2.14521	Sterimol/B2: 2.38158	Sterimol/B3: 2.60232
Sterimol/B4: 7.8035	Sterimol/L: 17.6882

Surface and Volume Properties
Accessible surface: 534.418	Positive charged surface: 303.612	Negative charged surface: 230.807	Volume: 272.875
Hydrophobic surface: 388.734	Hydrophilic surface: 145.684

Pharmacophoric Properties
Hydrogen bond donors: 4	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.