MMsINC Database Search


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MMsINC code: MMs01611472

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

O=C(NCc1ccc(cc1)C)c1nc2c(nc1)cccc2

InChI:

InChI=1/C17H15N3O/c1-12-6-8-13(9-7-12)10-19-17(21)16-11-18-14-4-2-3-5-15(14)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)=77.9936 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -3.22495	SlogP: 3.13462	Reactive groups: 0

Topological Properties
Globularity: 0.0445968	Sterimol/B1: 3.24474	Sterimol/B2: 3.61742	Sterimol/B3: 3.61827
Sterimol/B4: 6.91915	Sterimol/L: 16.5822

Surface and Volume Properties
Accessible surface: 542.563	Positive charged surface: 328.763	Negative charged surface: 213.8	Volume: 274.75
Hydrophobic surface: 445.891	Hydrophilic surface: 96.672

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.