MMsINC Database Search


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MMsINC code: MMs00805082

Type: Neutral
Formula: C₁₄H₁₁N₃O₂

SMILES:

o1c2cccnc2nc1-c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C14H11N3O2/c1-9(18)16-11-6-4-10(5-7-11)14-17-13-12(19-14)3-2-8-15-13/h2-8H,1H3,(H,16,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3152 kcal/mol

Physical Properties
Molecular Weight: 253.261 g/mol	logS: -5.36148	SlogP: 2.8482	Reactive groups: 0

Topological Properties
Globularity: 0.00646982	Sterimol/B1: 2.50789	Sterimol/B2: 2.54381	Sterimol/B3: 3.44287
Sterimol/B4: 4.4988	Sterimol/L: 16.6693

Surface and Volume Properties
Accessible surface: 475.949	Positive charged surface: 293.446	Negative charged surface: 182.503	Volume: 234.375
Hydrophobic surface: 360.593	Hydrophilic surface: 115.356

Pharmacophoric Properties
Hydrogen bond donors: 1	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.