MMsINC Database Search


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MMsINC code: MMs01755052

Type: Neutral
Formula: C₁₅H₁₅N₃O

SMILES:

O(C)c1cc2nc(n(c2cc1)Cc1ccccc1)N

InChI:

InChI=1/C15H15N3O/c1-19-12-7-8-14-13(9-12)17-15(16)18(14)10-11-5-3-2-4-6-11/h2-9H,10H2,1H3,(H2,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.4713 kcal/mol

Physical Properties
Molecular Weight: 253.305 g/mol	logS: -3.83949	SlogP: 2.9418	Reactive groups: 0

Topological Properties
Globularity: 0.0843037	Sterimol/B1: 2.76242	Sterimol/B2: 4.03797	Sterimol/B3: 4.06541
Sterimol/B4: 6.29248	Sterimol/L: 14.4371

Surface and Volume Properties
Accessible surface: 483.293	Positive charged surface: 313.349	Negative charged surface: 169.944	Volume: 249.125
Hydrophobic surface: 373.376	Hydrophilic surface: 109.917

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.