MMsINC Database Search


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MMsINC code: MMs00388298

Type: Neutral
Formula: C₁₃H₁₁N₃O

SMILES:

O(C)c1cc2nc([nH]c2cc1)-c1ncccc1

InChI:

InChI=1/C13H11N3O/c1-17-9-5-6-10-12(8-9)16-13(15-10)11-4-2-3-7-14-11/h2-8H,1H3,(H,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.7701 kcal/mol

Physical Properties
Molecular Weight: 225.251 g/mol	logS: -3.25128	SlogP: 2.6335	Reactive groups: 0

Topological Properties
Globularity: 0.00370892	Sterimol/B1: 2.37454	Sterimol/B2: 2.37556	Sterimol/B3: 3.39316
Sterimol/B4: 4.52593	Sterimol/L: 15.9818

Surface and Volume Properties
Accessible surface: 446.268	Positive charged surface: 302.736	Negative charged surface: 143.532	Volume: 216.625
Hydrophobic surface: 380.462	Hydrophilic surface: 65.806

Pharmacophoric Properties
Hydrogen bond donors: 2	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.