MMsINC Database Search


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MMsINC code: MMs01535197

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

O=[N+]([O-])c1cc(ccc1)C(NC)C

InChI:

InChI=1/C9H12N2O2/c1-7(10-2)8-4-3-5-9(6-8)11(12)13/h3-7,10H,1-2H3/t7-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4059 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -2.24282	SlogP: 1.9707	Reactive groups: 0

Topological Properties
Globularity: 0.133226	Sterimol/B1: 2.08241	Sterimol/B2: 4.01505	Sterimol/B3: 4.77094
Sterimol/B4: 4.77825	Sterimol/L: 12.0223

Surface and Volume Properties
Accessible surface: 381.863	Positive charged surface: 217.799	Negative charged surface: 164.065	Volume: 176.5
Hydrophobic surface: 260.883	Hydrophilic surface: 120.98

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs01535198
ENAMINE-ZINC04218278