MMsINC Database Search


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MMsINC code: MMs00919009

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O(C(=O)CNc1n2c(nc1-c1ccccc1)C=CC=C2)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=164.487 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -3.52679	SlogP: 2.6325	Reactive groups: 1

Topological Properties
Globularity: 0.0402393	Sterimol/B1: 2.05862	Sterimol/B2: 2.42035	Sterimol/B3: 3.20675
Sterimol/B4: 10.3563	Sterimol/L: 14.1274

Surface and Volume Properties
Accessible surface: 520.926	Positive charged surface: 318.416	Negative charged surface: 202.51	Volume: 268
Hydrophobic surface: 453.643	Hydrophilic surface: 67.283

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.