MMsINC Database Search


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MMsINC code: MMs00839690

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C1N(C)C(=O)N(c2c1c(n(c2)C)-c1ccccc1)C

InChI:

InChI=1/C15H15N3O2/c1-16-9-11-12(13(16)10-7-5-4-6-8-10)14(19)18(3)15(20)17(11)2/h4-9H,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=36.3722 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -2.45833	SlogP: 2.6931	Reactive groups: 0

Topological Properties
Globularity: 0.0501466	Sterimol/B1: 2.41372	Sterimol/B2: 2.63965	Sterimol/B3: 3.1611
Sterimol/B4: 8.04264	Sterimol/L: 13.2513

Surface and Volume Properties
Accessible surface: 477.05	Positive charged surface: 342.751	Negative charged surface: 134.299	Volume: 257.375
Hydrophobic surface: 399.918	Hydrophilic surface: 77.132

Pharmacophoric Properties
Hydrogen bond donors: 0	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.