MMsINC Database Search


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MMsINC code: MMs00229173

Type: Neutral
Formula: C₁₅H₁₃N₃O₃

SMILES:

O1N=C(CC1C(=O)Nc1cccnc1)c1ccccc1O

InChI:

InChI=1/C15H13N3O3/c19-13-6-2-1-5-11(13)12-8-14(21-18-12)15(20)17-10-4-3-7-16-9-10/h1-7,9,14,19H,8H2,(H,17,20)/t14-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=100.902 kcal/mol

Physical Properties
Molecular Weight: 283.287 g/mol	logS: -2.32444	SlogP: 1.9189	Reactive groups: 0

Topological Properties
Globularity: 0.134525	Sterimol/B1: 2.27856	Sterimol/B2: 3.00206	Sterimol/B3: 4.54233
Sterimol/B4: 6.53324	Sterimol/L: 14.5218

Surface and Volume Properties
Accessible surface: 513.234	Positive charged surface: 321.569	Negative charged surface: 191.665	Volume: 259
Hydrophobic surface: 373.118	Hydrophilic surface: 140.116

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.