MMsINC Database Search


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MMsINC code: MMs00592183

Type: Neutral
Formula: C₁₅H₁₇N₃O₂

SMILES:

O(C(=O)c1cc(Nc2nc(cc(n2)C)C)ccc1)CC

InChI:

InChI=1/C15H17N3O2/c1-4-20-14(19)12-6-5-7-13(9-12)18-15-16-10(2)8-11(3)17-15/h5-9H,4H2,1-3H3,(H,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4083 kcal/mol

Physical Properties
Molecular Weight: 271.32 g/mol	logS: -3.84552	SlogP: 3.01374	Reactive groups: 0

Topological Properties
Globularity: 0.0388466	Sterimol/B1: 3.01989	Sterimol/B2: 3.42414	Sterimol/B3: 3.43898
Sterimol/B4: 6.80654	Sterimol/L: 16.1192

Surface and Volume Properties
Accessible surface: 536.56	Positive charged surface: 361.674	Negative charged surface: 174.886	Volume: 268.375
Hydrophobic surface: 437.094	Hydrophilic surface: 99.466

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.