MMsINC Database Search


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MMsINC code: MMs00106015

Type: Neutral
Formula: C₁₆H₁₄N₄O₃

SMILES:

Oc1cc(O)ccc1\C=N\NC(=O)Cn1c2c(nc1)cccc2

InChI:

InChI=1/C16H14N4O3/c21-12-6-5-11(15(22)7-12)8-18-19-16(23)9-20-10-17-13-3-1-2-4-14(13)20/h1-8,10,21-22H,9H2,(H,19,23)/b18-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=86.1234 kcal/mol

Physical Properties
Molecular Weight: 310.313 g/mol	logS: -3.1544	SlogP: 1.8642	Reactive groups: 0

Topological Properties
Globularity: 0.0613397	Sterimol/B1: 2.27689	Sterimol/B2: 3.3498	Sterimol/B3: 4.47543
Sterimol/B4: 6.21663	Sterimol/L: 17.2385

Surface and Volume Properties
Accessible surface: 561.953	Positive charged surface: 356.174	Negative charged surface: 205.778	Volume: 283.25
Hydrophobic surface: 378.723	Hydrophilic surface: 183.23

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.