MMsINC Database Search


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MMsINC code: MMs03203874

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O=C1NC(C)=C(C=C1)c1ccncc1

InChI:

InChI=1/C11H10N2O/c1-8-10(2-3-11(14)13-8)9-4-6-12-7-5-9/h2-7H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.4534 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -1.51585	SlogP: 1.4986	Reactive groups: 0

Topological Properties
Globularity: 0.134302	Sterimol/B1: 2.06901	Sterimol/B2: 2.4538	Sterimol/B3: 3.78269
Sterimol/B4: 5.98697	Sterimol/L: 11.7923

Surface and Volume Properties
Accessible surface: 377.758	Positive charged surface: 241.543	Negative charged surface: 136.216	Volume: 182.75
Hydrophobic surface: 286.619	Hydrophilic surface: 91.139

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.