MMsINC Database Search


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MMsINC code: MMs01382566

Type: Neutral
Formula: C₁₃H₁₂N₂O

SMILES:

O=C(NCC=C)c1nc2c(cc1)cccc2

InChI:

InChI=1/C13H12N2O/c1-2-9-14-13(16)12-8-7-10-5-3-4-6-11(10)15-12/h2-8H,1,9H2,(H,14,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.3417 kcal/mol

Physical Properties
Molecular Weight: 212.252 g/mol	logS: -2.7687	SlogP: 2.1506	Reactive groups: 0

Topological Properties
Globularity: 0.0162769	Sterimol/B1: 2.2679	Sterimol/B2: 3.15992	Sterimol/B3: 3.40397
Sterimol/B4: 5.75743	Sterimol/L: 14.5322

Surface and Volume Properties
Accessible surface: 445.86	Positive charged surface: 252.4	Negative charged surface: 187.718	Volume: 215.25
Hydrophobic surface: 315.146	Hydrophilic surface: 130.714

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.