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MMsINC code: MMs00071851

Type: Neutral
Formula: C₁₆H₁₅N₃O₂

SMILES:

O=C1N(CC(C1)C(=O)Nc1ncccc1)c1ccccc1

InChI:

InChI=1/C16H15N3O2/c20-15-10-12(11-19(15)13-6-2-1-3-7-13)16(21)18-14-8-4-5-9-17-14/h1-9,12H,10-11H2,(H,17,18,21)/t12-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.4187 kcal/mol

Physical Properties
Molecular Weight: 281.315 g/mol	logS: -2.31777	SlogP: 2.0732	Reactive groups: 0

Topological Properties
Globularity: 0.0282461	Sterimol/B1: 2.78493	Sterimol/B2: 3.36458	Sterimol/B3: 3.36591
Sterimol/B4: 5.00242	Sterimol/L: 17.2485

Surface and Volume Properties
Accessible surface: 518.327	Positive charged surface: 323.488	Negative charged surface: 194.839	Volume: 268.625
Hydrophobic surface: 429.691	Hydrophilic surface: 88.636

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.