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MMsINC code: MMs01753972

Type: Neutral
Formula: C₁₆H₁₄N₄O₃

SMILES:

O(C)c1cc(ccc1O)\C=N\NC(=O)c1cc2[nH]cnc2cc1

InChI:

InChI=1/C16H14N4O3/c1-23-15-6-10(2-5-14(15)21)8-19-20-16(22)11-3-4-12-13(7-11)18-9-17-12/h2-9,21H,1H3,(H,17,18)(H,20,22)/b19-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.2243 kcal/mol

Physical Properties
Molecular Weight: 310.313 g/mol	logS: -3.64628	SlogP: 2.041	Reactive groups: 0

Topological Properties
Globularity: 0.00247723	Sterimol/B1: 2.13367	Sterimol/B2: 2.36549	Sterimol/B3: 2.3833
Sterimol/B4: 6.98799	Sterimol/L: 18.8925

Surface and Volume Properties
Accessible surface: 568.757	Positive charged surface: 383.623	Negative charged surface: 185.134	Volume: 283.25
Hydrophobic surface: 381.684	Hydrophilic surface: 187.073

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 6	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

MMs01753973
IBS-ZINC00550650