MMsINC Database Search


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MMsINC code: MMs03717784

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O=C(NNC(=C)c1ccc(N)cc1)c1ccccc1

InChI:

InChI=1/C15H15N3O/c1-11(12-7-9-14(16)10-8-12)17-18-15(19)13-5-3-2-4-6-13/h2-10,17H,1,16H2,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=94.7936 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.27886	SlogP: 2.1741	Reactive groups: 1

Topological Properties
Globularity: 4.37858e-07	Sterimol/B1: 2.09758	Sterimol/B2: 2.10263	Sterimol/B3: 2.2487
Sterimol/B4: 5.99784	Sterimol/L: 17.3718

Surface and Volume Properties
Accessible surface: 500.825	Positive charged surface: 260.481	Negative charged surface: 240.344	Volume: 252.75
Hydrophobic surface: 353.122	Hydrophilic surface: 147.703

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 1	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.