MMsINC Database Search


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MMsINC code: MMs00601336

Type: Neutral
Formula: C₁₇H₁₄N₂O

SMILES:

O(c1cc(C#N)c(cc1)C#N)c1ccc(cc1)CCC

InChI:

InChI=1/C17H14N2O/c1-2-3-13-4-7-16(8-5-13)20-17-9-6-14(11-18)15(10-17)12-19/h4-10H,2-3H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=58.4217 kcal/mol

Physical Properties
Molecular Weight: 262.312 g/mol	logS: -5.37381	SlogP: 4.17474	Reactive groups: 0

Topological Properties
Globularity: 0.0800621	Sterimol/B1: 3.45735	Sterimol/B2: 3.47759	Sterimol/B3: 4.18322
Sterimol/B4: 5.69224	Sterimol/L: 16.4399

Surface and Volume Properties
Accessible surface: 524.365	Positive charged surface: 292.763	Negative charged surface: 231.602	Volume: 269.625
Hydrophobic surface: 359.282	Hydrophilic surface: 165.083

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.