MMsINC Database Search


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MMsINC code: MMs02520634

Type: Neutral
Formula: C₁₆H₁₅N₃O

SMILES:

O(C)c1ccc(Nc2nc(c3c(n2)cccc3)C)cc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.8667 kcal/mol

Physical Properties
Molecular Weight: 265.316 g/mol	logS: -4.72025	SlogP: 3.69042	Reactive groups: 0

Topological Properties
Globularity: 0.0270778	Sterimol/B1: 2.54891	Sterimol/B2: 2.71849	Sterimol/B3: 3.245
Sterimol/B4: 7.34013	Sterimol/L: 14.6752

Surface and Volume Properties
Accessible surface: 502.28	Positive charged surface: 326.768	Negative charged surface: 169.674	Volume: 261
Hydrophobic surface: 440.013	Hydrophilic surface: 62.267

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