MMsINC Database Search


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MMsINC code: MMs02413442

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O=C(N)c1cnccc1\C=C/c1ccccc1

InChI:

InChI=1/C14H12N2O/c15-14(17)13-10-16-9-8-12(13)7-6-11-4-2-1-3-5-11/h1-10H,(H2,15,17)/b7-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=85.3144 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -3.25304	SlogP: 2.3509	Reactive groups: 0

Topological Properties
Globularity: 0.134651	Sterimol/B1: 2.41648	Sterimol/B2: 3.18811	Sterimol/B3: 4.53235
Sterimol/B4: 5.55562	Sterimol/L: 12.61

Surface and Volume Properties
Accessible surface: 423.27	Positive charged surface: 270.313	Negative charged surface: 152.957	Volume: 220.375
Hydrophobic surface: 313.516	Hydrophilic surface: 109.754

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.