MMsINC Database Search


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MMsINC code: MMs00602202

Type: Neutral
Formula: C₁₄H₁₅N₃O₂

SMILES:

O(C)c1ccc(NC(=O)Nc2nccc(c2)C)cc1

InChI:

InChI=1/C14H15N3O2/c1-10-7-8-15-13(9-10)17-14(18)16-11-3-5-12(19-2)6-4-11/h3-9H,1-2H3,(H2,15,16,17,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6884 kcal/mol

Physical Properties
Molecular Weight: 257.293 g/mol	logS: -2.82947	SlogP: 3.04262	Reactive groups: 0

Topological Properties
Globularity: 0.0159871	Sterimol/B1: 2.83073	Sterimol/B2: 2.96951	Sterimol/B3: 3.22417
Sterimol/B4: 5.00305	Sterimol/L: 17.9186

Surface and Volume Properties
Accessible surface: 502.225	Positive charged surface: 355.917	Negative charged surface: 146.308	Volume: 248.125
Hydrophobic surface: 413.693	Hydrophilic surface: 88.532

Pharmacophoric Properties
Hydrogen bond donors: 2	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.