MMsINC Database Search


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MMsINC code: MMs01308104

Type: Neutral
Formula: C₁₆H₁₄NO₂P

SMILES:

P1(O)(=O)C=C(NC(=C1)c1ccccc1)c1ccccc1

InChI:

InChI=1/C16H14NO2P/c18-20(19)11-15(13-7-3-1-4-8-13)17-16(12-20)14-9-5-2-6-10-14/h1-12,17H,(H,18,19)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=53.6309 kcal/mol

Physical Properties
Molecular Weight: 283.267 g/mol	logS: -3.13946	SlogP: 2.787	Reactive groups: 0

Topological Properties
Globularity: 0.0172725	Sterimol/B1: 2.42282	Sterimol/B2: 3.22288	Sterimol/B3: 3.65696
Sterimol/B4: 7.93652	Sterimol/L: 14.4593

Surface and Volume Properties
Accessible surface: 501.675	Positive charged surface: 240.096	Negative charged surface: 261.579	Volume: 263.875
Hydrophobic surface: 379.888	Hydrophilic surface: 121.787

Pharmacophoric Properties
Hydrogen bond donors: 3	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.