MMsINC Database Search


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MMsINC code: MMs02327739

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O=C(N)Cc1cc2[nH]c3c(c2cc1)cccc3

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.9292 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -3.83505	SlogP: 2.34887	Reactive groups: 0

Topological Properties
Globularity: 0.0334321	Sterimol/B1: 2.99883	Sterimol/B2: 3.16739	Sterimol/B3: 3.26828
Sterimol/B4: 4.81532	Sterimol/L: 14.7042

Surface and Volume Properties
Accessible surface: 445.897	Positive charged surface: 256.621	Negative charged surface: 178.419	Volume: 218.875
Hydrophobic surface: 318.346	Hydrophilic surface: 127.551

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.