MMsINC Database Search


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MMsINC code: MMs01987773

Type: Neutral
Formula: C₁₂H₁₂N₂O

SMILES:

O=C(NCC=C)c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C12H12N2O/c1-2-7-13-12(15)11-8-9-5-3-4-6-10(9)14-11/h2-6,8,14H,1,7H2,(H,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=13.2393 kcal/mol

Physical Properties
Molecular Weight: 200.241 g/mol	logS: -2.47006	SlogP: 2.0837	Reactive groups: 0

Topological Properties
Globularity: 0.016169	Sterimol/B1: 2.26571	Sterimol/B2: 3.16957	Sterimol/B3: 3.34194
Sterimol/B4: 4.89318	Sterimol/L: 14.8035

Surface and Volume Properties
Accessible surface: 435.739	Positive charged surface: 240.335	Negative charged surface: 189.935	Volume: 202.875
Hydrophobic surface: 302.562	Hydrophilic surface: 133.177

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.