MMsINC Database Search


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MMsINC code: MMs02626858

Type: Neutral
Formula: C₁₇H₁₅N₃O₂

SMILES:

O(C)c1cc(ccc1)CNC(=O)c1nc2c(cc1)cncc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.3907 kcal/mol

Physical Properties
Molecular Weight: 293.326 g/mol	logS: -2.83261	SlogP: 2.8348	Reactive groups: 0

Topological Properties
Globularity: 0.0616803	Sterimol/B1: 2.38757	Sterimol/B2: 3.7468	Sterimol/B3: 5.50873
Sterimol/B4: 6.63231	Sterimol/L: 16.4811

Surface and Volume Properties
Accessible surface: 553.038	Positive charged surface: 377.811	Negative charged surface: 170.328	Volume: 280.375
Hydrophobic surface: 454.302	Hydrophilic surface: 98.736

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.