MMsINC Database Search


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MMsINC code: MMs02109336

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O=C1NC(=Nc2c1cccc2)Nc1cc(C)c(cc1)C

InChI:

InChI=1/C16H15N3O/c1-10-7-8-12(9-11(10)2)17-16-18-14-6-4-3-5-13(14)15(20)19-16/h3-9H,1-2H3,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.6368 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.80437	SlogP: 3.14644	Reactive groups: 0

Topological Properties
Globularity: 0.03364	Sterimol/B1: 2.67963	Sterimol/B2: 2.98664	Sterimol/B3: 3.49375
Sterimol/B4: 6.32488	Sterimol/L: 14.5398

Surface and Volume Properties
Accessible surface: 495.581	Positive charged surface: 296.267	Negative charged surface: 199.314	Volume: 259.375
Hydrophobic surface: 391.871	Hydrophilic surface: 103.71

Pharmacophoric Properties
Hydrogen bond donors: 2	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.