MMsINC Database Search


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MMsINC code: MMs03775296

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O(C)c1cc(ccc1)\C=C/C(=O)Nc1[nH]c2c(n1)cccc2

InChI:

InChI=1/C17H15N3O2/c1-22-13-6-4-5-12(11-13)9-10-16(21)20-17-18-14-7-2-3-8-15(14)19-17/h2-11H,1H3,(H2,18,19,20,21)/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.7141 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -4.93251	SlogP: 3.2234	Reactive groups: 0

Topological Properties
Globularity: 0.0596812	Sterimol/B1: 2.1262	Sterimol/B2: 2.17786	Sterimol/B3: 4.574
Sterimol/B4: 8.93167	Sterimol/L: 14.7372

Surface and Volume Properties
Accessible surface: 539.796	Positive charged surface: 337.862	Negative charged surface: 201.933	Volume: 281
Hydrophobic surface: 448.57	Hydrophilic surface: 91.226

Pharmacophoric Properties
Hydrogen bond donors: 3	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.