MMsINC Database Search


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MMsINC code: MMs01743555

Type: Neutral
Formula: C₂₀H₁₅N₃O

SMILES:

O=C(Nc1c2nc(ccc2ccc1)-c1cc2c(nc1)cccc2)C

InChI:

InChI=1/C20H15N3O/c1-13(24)22-19-8-4-6-14-9-10-18(23-20(14)19)16-11-15-5-2-3-7-17(15)21-12-16/h2-12H,1H3,(H,22,24)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=107.494 kcal/mol

Physical Properties
Molecular Weight: 313.36 g/mol	logS: -5.16659	SlogP: 4.4084	Reactive groups: 0

Topological Properties
Globularity: 0.00508559	Sterimol/B1: 2.13342	Sterimol/B2: 2.44373	Sterimol/B3: 2.54442
Sterimol/B4: 9.70802	Sterimol/L: 15.9867

Surface and Volume Properties
Accessible surface: 552.472	Positive charged surface: 309.586	Negative charged surface: 228.125	Volume: 302.375
Hydrophobic surface: 469.486	Hydrophilic surface: 82.986

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.