MMsINC Database Search


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MMsINC code: MMs02907680

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(C)c1cc(ccc1)CC(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C16H15N3O2/c1-21-12-6-4-5-11(9-12)10-15(20)19-16-17-13-7-2-3-8-14(13)18-16/h2-9H,10H2,1H3,(H2,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.287 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -4.48816	SlogP: 2.75267	Reactive groups: 0

Topological Properties
Globularity: 0.0543595	Sterimol/B1: 2.3849	Sterimol/B2: 2.40848	Sterimol/B3: 5.23437
Sterimol/B4: 6.27896	Sterimol/L: 17.2543

Surface and Volume Properties
Accessible surface: 534.515	Positive charged surface: 349.078	Negative charged surface: 185.437	Volume: 268.5
Hydrophobic surface: 428.523	Hydrophilic surface: 105.992

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 4	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.