MMsINC Database Search


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MMsINC code: MMs01120080

Type: Neutral
Formula: C₁₄H₁₃N₃O₂

SMILES:

Oc1ccccc1/C(=N\NC(=O)c1cccnc1)/C

InChI:

InChI=1/C14H13N3O2/c1-10(12-6-2-3-7-13(12)18)16-17-14(19)11-5-4-8-15-9-11/h2-9,18H,1H3,(H,17,19)/b16-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=101.127 kcal/mol

Physical Properties
Molecular Weight: 255.277 g/mol	logS: -2.22422	SlogP: 1.9412	Reactive groups: 0

Topological Properties
Globularity: 0.00458874	Sterimol/B1: 2.01731	Sterimol/B2: 2.07722	Sterimol/B3: 2.5012
Sterimol/B4: 6.22398	Sterimol/L: 16.3361

Surface and Volume Properties
Accessible surface: 480.66	Positive charged surface: 299.873	Negative charged surface: 180.787	Volume: 242.375
Hydrophobic surface: 377.932	Hydrophilic surface: 102.728

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.