MMsINC Database Search


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MMsINC code: MMs02676211

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O(C)c1ccc(cc1)-c1[nH]c2c(cccc2)c1CC#N

InChI:

InChI=1/C17H14N2O/c1-20-13-8-6-12(7-9-13)17-15(10-11-18)14-4-2-3-5-16(14)19-17/h2-9,19H,10H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=64.3851 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -4.53274	SlogP: 3.90955	Reactive groups: 0

Topological Properties
Globularity: 0.0374438	Sterimol/B1: 2.8853	Sterimol/B2: 3.26598	Sterimol/B3: 4.36048
Sterimol/B4: 5.22183	Sterimol/L: 15.8733

Surface and Volume Properties
Accessible surface: 494.183	Positive charged surface: 295.791	Negative charged surface: 194.055	Volume: 262.25
Hydrophobic surface: 387.468	Hydrophilic surface: 106.715

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.