MMsINC Database Search


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MMsINC code: MMs00599256

Type: Neutral
Formula: C₁₇H₁₆N₂O

SMILES:

O(CC)c1ccc(\N=C\c2c3c([nH]c2)cccc3)cc1

InChI:

InChI=1/C17H16N2O/c1-2-20-15-9-7-14(8-10-15)18-11-13-12-19-17-6-4-3-5-16(13)17/h3-12,19H,2H2,1H3/b18-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.38 kcal/mol

Physical Properties
Molecular Weight: 264.328 g/mol	logS: -3.97711	SlogP: 4.3172	Reactive groups: 0

Topological Properties
Globularity: 0.0201007	Sterimol/B1: 2.71448	Sterimol/B2: 3.18749	Sterimol/B3: 4.56625
Sterimol/B4: 4.74639	Sterimol/L: 17.6615

Surface and Volume Properties
Accessible surface: 533.254	Positive charged surface: 323.066	Negative charged surface: 204.72	Volume: 270.75
Hydrophobic surface: 439.537	Hydrophilic surface: 93.717

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	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.