MMsINC Database Search


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MMsINC code: MMs01968236

Type: Neutral
Formula: C₁₅H₁₉N₃O₂

SMILES:

O=C(NNC(=O)C(C)C)c1cc2c([nH]c(C)c2C)cc1

InChI:

InChI=1/C15H19N3O2/c1-8(2)14(19)17-18-15(20)11-5-6-13-12(7-11)9(3)10(4)16-13/h5-8,16H,1-4H3,(H,17,19)(H,18,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.3433 kcal/mol

Physical Properties
Molecular Weight: 273.336 g/mol	logS: -2.99016	SlogP: 2.20174	Reactive groups: 0

Topological Properties
Globularity: 0.0146676	Sterimol/B1: 2.03428	Sterimol/B2: 2.62355	Sterimol/B3: 3.39739
Sterimol/B4: 6.68611	Sterimol/L: 17.7766

Surface and Volume Properties
Accessible surface: 541.814	Positive charged surface: 328.722	Negative charged surface: 207.287	Volume: 271.75
Hydrophobic surface: 379.339	Hydrophilic surface: 162.475

Pharmacophoric Properties
Hydrogen bond donors: 3	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.