MMsINC Database Search


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MMsINC code: MMs02427343

Type: Neutral
Formula: C₁₂H₁₁NO₂

SMILES:

O=C(NO)Cc1c2c(ccc1)cccc2

InChI:

InChI=1/C12H11NO2/c14-12(13-15)8-10-6-3-5-9-4-1-2-7-11(9)10/h1-7,15H,8H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=75.5635 kcal/mol

Physical Properties
Molecular Weight: 201.225 g/mol	logS: -3.37974	SlogP: 1.88767	Reactive groups: 0

Topological Properties
Globularity: 0.0783385	Sterimol/B1: 2.95359	Sterimol/B2: 3.07197	Sterimol/B3: 3.14742
Sterimol/B4: 7.08663	Sterimol/L: 12.2015

Surface and Volume Properties
Accessible surface: 403.934	Positive charged surface: 222.333	Negative charged surface: 172.759	Volume: 195.125
Hydrophobic surface: 285.255	Hydrophilic surface: 118.679

Pharmacophoric Properties
Hydrogen bond donors: 2	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.