MMsINC Database Search


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MMsINC code: MMs00491601

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O=Cc1cn(nc1-c1ccc(cc1)C)-c1ccccc1

InChI:

InChI=1/C17H14N2O/c1-13-7-9-14(10-8-13)17-15(12-20)11-19(18-17)16-5-3-2-4-6-16/h2-12H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.8765 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.414	SlogP: 3.66022	Reactive groups: 1

Topological Properties
Globularity: 0.0153889	Sterimol/B1: 2.60823	Sterimol/B2: 2.76178	Sterimol/B3: 3.55629
Sterimol/B4: 6.88598	Sterimol/L: 16.2033

Surface and Volume Properties
Accessible surface: 510.045	Positive charged surface: 261.216	Negative charged surface: 248.829	Volume: 264.25
Hydrophobic surface: 419.758	Hydrophilic surface: 90.287

Pharmacophoric Properties
Hydrogen bond donors: 0	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.