MMsINC Database Search


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MMsINC code: MMs00610696

Type: Neutral
Formula: C₁₅H₁₅N₃O₂

SMILES:

O=C(C)c1c(nc(nc1NC(=O)C)C)-c1ccccc1

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.4495 kcal/mol

Physical Properties
Molecular Weight: 269.304 g/mol	logS: -3.50819	SlogP: 2.61302	Reactive groups: 0

Topological Properties
Globularity: 0.0720673	Sterimol/B1: 2.04411	Sterimol/B2: 3.05667	Sterimol/B3: 3.34611
Sterimol/B4: 8.74342	Sterimol/L: 14.7339

Surface and Volume Properties
Accessible surface: 500.641	Positive charged surface: 299.31	Negative charged surface: 198.987	Volume: 259.625
Hydrophobic surface: 405.817	Hydrophilic surface: 94.824

Pharmacophoric Properties
Hydrogen bond donors: 1	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.