MMsINC Database Search


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MMsINC code: MMs02999361

Type: Neutral
Formula: C₁₄H₁₃NO₂

SMILES:

O(CC=C)c1ccc2c(cccc2)c1\C=N\O

InChI:

InChI=1/C14H13NO2/c1-2-9-17-14-8-7-11-5-3-4-6-12(11)13(14)10-15-16/h2-8,10,16H,1,9H2/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.7293 kcal/mol

Physical Properties
Molecular Weight: 227.263 g/mol	logS: -3.6307	SlogP: 3.2127	Reactive groups: 0

Topological Properties
Globularity: 0.0148042	Sterimol/B1: 2.1275	Sterimol/B2: 3.09516	Sterimol/B3: 3.79989
Sterimol/B4: 6.46216	Sterimol/L: 14.6122

Surface and Volume Properties
Accessible surface: 459.186	Positive charged surface: 262.91	Negative charged surface: 185.538	Volume: 228.75
Hydrophobic surface: 313.816	Hydrophilic surface: 145.37

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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.