MMsINC Database Search


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MMsINC code: MMs00693042

Type: Neutral
Formula: C₁₇H₁₅N₃O

SMILES:

Oc1c(cccc1\C=N\c1cc2[nH]cnc2cc1)CC=C

InChI:

InChI=1/C17H15N3O/c1-2-4-12-5-3-6-13(17(12)21)10-18-14-7-8-15-16(9-14)20-11-19-15/h2-3,5-11,21H,1,4H2,(H,19,20)/b18-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=67.5965 kcal/mol

Physical Properties
Molecular Weight: 277.327 g/mol	logS: -4.52553	SlogP: 3.74757	Reactive groups: 0

Topological Properties
Globularity: 0.0337594	Sterimol/B1: 2.23999	Sterimol/B2: 2.35349	Sterimol/B3: 3.69465
Sterimol/B4: 7.14223	Sterimol/L: 16.7396

Surface and Volume Properties
Accessible surface: 532.981	Positive charged surface: 350.683	Negative charged surface: 182.297	Volume: 275.875
Hydrophobic surface: 389.358	Hydrophilic surface: 143.623

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.