MMsINC Database Search


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MMsINC code: MMs02651447

Type: Neutral
Formula: C₁₀H₁₁NO₂

SMILES:

Oc1ccc(cc1)\C=C\C(=N\O)\C

InChI:

InChI=1/C10H11NO2/c1-8(11-13)2-3-9-4-6-10(12)7-5-9/h2-7,12-13H,1H3/b3-2+,11-8-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.3004 kcal/mol

Physical Properties
Molecular Weight: 177.203 g/mol	logS: -1.65624	SlogP: 2.2555	Reactive groups: 0

Topological Properties
Globularity: 0.0107378	Sterimol/B1: 2.18835	Sterimol/B2: 2.48107	Sterimol/B3: 2.51062
Sterimol/B4: 5.6883	Sterimol/L: 12.4876

Surface and Volume Properties
Accessible surface: 391.713	Positive charged surface: 221.175	Negative charged surface: 170.537	Volume: 178.5
Hydrophobic surface: 257.811	Hydrophilic surface: 133.902

Pharmacophoric Properties
Hydrogen bond donors: 2	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.