MMsINC Database Search


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MMsINC code: MMs01987486

Type: Neutral
Formula: C₁₇H₁₁N₃O₃

SMILES:

O=C\1N(NC(=O)/C/1=C\1/c2c(NC/1=O)cccc2)c1ccccc1

InChI:

InChI=1/C17H11N3O3/c21-15-13(11-8-4-5-9-12(11)18-15)14-16(22)19-20(17(14)23)10-6-2-1-3-7-10/h1-9H,(H,18,21)(H,19,22)/b14-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=95.7736 kcal/mol

Physical Properties
Molecular Weight: 305.293 g/mol	logS: -4.55814	SlogP: 1.4703	Reactive groups: 0

Topological Properties
Globularity: 0.00122468	Sterimol/B1: 2.16012	Sterimol/B2: 2.29486	Sterimol/B3: 4.42469
Sterimol/B4: 4.46024	Sterimol/L: 16.7069

Surface and Volume Properties
Accessible surface: 499.371	Positive charged surface: 270.414	Negative charged surface: 228.957	Volume: 269.375
Hydrophobic surface: 347.355	Hydrophilic surface: 152.016

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.