MMsINC Database Search


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MMsINC code: MMs03775173

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

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

InChI:

InChI=1/C9H12N2O2/c10-9(11-13)6-3-7-1-4-8(12)5-2-7/h1-2,4-5,12-13H,3,6H2,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=34.9703 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -1.03366	SlogP: 1.07117	Reactive groups: 0

Topological Properties
Globularity: 0.0981891	Sterimol/B1: 2.42338	Sterimol/B2: 3.2367	Sterimol/B3: 3.79062
Sterimol/B4: 4.82131	Sterimol/L: 13.2228

Surface and Volume Properties
Accessible surface: 394.377	Positive charged surface: 260.021	Negative charged surface: 134.356	Volume: 174.125
Hydrophobic surface: 206.147	Hydrophilic surface: 188.23

Pharmacophoric Properties
Hydrogen bond donors: 3	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.