MMsINC Database Search


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MMsINC code: MMs00694957

Type: Neutral
Formula: C₁₀H₁₁NO

SMILES:

ONC(\C=C\c1ccccc1)=C

InChI:

InChI=1/C10H11NO/c1-9(11-12)7-8-10-5-3-2-4-6-10/h2-8,11-12H,1H2/b8-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3608 kcal/mol

Physical Properties
Molecular Weight: 161.204 g/mol	logS: -1.92079	SlogP: 2.1923	Reactive groups: 1

Topological Properties
Globularity: 6.5287e-07	Sterimol/B1: 2.09725	Sterimol/B2: 2.10261	Sterimol/B3: 2.48663
Sterimol/B4: 5.28979	Sterimol/L: 12.7445

Surface and Volume Properties
Accessible surface: 379.301	Positive charged surface: 196.042	Negative charged surface: 183.26	Volume: 171.5
Hydrophobic surface: 267.787	Hydrophilic surface: 111.514

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.