MMsINC Database Search


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MMsINC code: MMs02214949

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C(n1c2cc(C)c(cc2nc1)C)Nc1ccccc1

InChI:

InChI=1/C16H15N3O/c1-11-8-14-15(9-12(11)2)19(10-17-14)16(20)18-13-6-4-3-5-7-13/h3-10H,1-2H3,(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.353 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.69882	SlogP: 3.73334	Reactive groups: 0

Topological Properties
Globularity: 0.0181617	Sterimol/B1: 2.72145	Sterimol/B2: 2.88159	Sterimol/B3: 4.46634
Sterimol/B4: 4.62384	Sterimol/L: 15.7686

Surface and Volume Properties
Accessible surface: 503.833	Positive charged surface: 297.145	Negative charged surface: 206.689	Volume: 261.375
Hydrophobic surface: 441.717	Hydrophilic surface: 62.116

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.