MMsINC Database Search


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MMsINC code: MMs01753973

Type: Tautomer
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)=124.201 kcal/mol

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

Topological Properties
Globularity: 0.0277947	Sterimol/B1: 2.39854	Sterimol/B2: 4.08862	Sterimol/B3: 4.7089
Sterimol/B4: 4.86844	Sterimol/L: 17.7936

Surface and Volume Properties
Accessible surface: 546.453	Positive charged surface: 368.935	Negative charged surface: 177.518	Volume: 281
Hydrophobic surface: 350.698	Hydrophilic surface: 195.755

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

search links for this molecule:

Parent related molecule:

MMs01753972
IBS-ZINC00550650