MMsINC Database Search


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MMsINC code: MMs02345408

Type: Neutral
Formula: C₁₇H₁₄N₄O₂

SMILES:

O1c2cc(ccc2OC1)\C=N/n1cc(nc1N)-c1ccccc1

InChI:

InChI=1/C17H14N4O2/c18-17-20-14(13-4-2-1-3-5-13)10-21(17)19-9-12-6-7-15-16(8-12)23-11-22-15/h1-10H,11H2,(H2,18,20)/b19-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=136.208 kcal/mol

Physical Properties
Molecular Weight: 306.325 g/mol	logS: -4.56315	SlogP: 2.7432	Reactive groups: 0

Topological Properties
Globularity: 0.147453	Sterimol/B1: 3.02923	Sterimol/B2: 3.33498	Sterimol/B3: 3.67986
Sterimol/B4: 8.22685	Sterimol/L: 13.5346

Surface and Volume Properties
Accessible surface: 527.95	Positive charged surface: 337.063	Negative charged surface: 190.886	Volume: 284.375
Hydrophobic surface: 346.189	Hydrophilic surface: 181.761

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.