MMsINC Database Search


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MMsINC code: MMs03002773

Type: Neutral
Formula: C₁₅H₁₃N₃O

SMILES:

O(C)c1ccc(cc1)\C=N\c1cc2[nH]cnc2cc1

InChI:

InChI=1/C15H13N3O/c1-19-13-5-2-11(3-6-13)9-16-12-4-7-14-15(8-12)18-10-17-14/h2-10H,1H3,(H,17,18)/b16-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8822 kcal/mol

Physical Properties
Molecular Weight: 251.289 g/mol	logS: -3.7797	SlogP: 3.3221	Reactive groups: 0

Topological Properties
Globularity: 0.0203687	Sterimol/B1: 2.59387	Sterimol/B2: 2.6374	Sterimol/B3: 3.03881
Sterimol/B4: 5.20058	Sterimol/L: 17.6636

Surface and Volume Properties
Accessible surface: 500.96	Positive charged surface: 341.948	Negative charged surface: 159.013	Volume: 248.875
Hydrophobic surface: 420.588	Hydrophilic surface: 80.372

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.