MMsINC Database Search


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MMsINC code: MMs03092619

Type: Neutral
Formula: C₉H₁₂N₂O₂

SMILES:

O=[N+]([O-])c1cc(C)c(NCC)cc1

InChI:

InChI=1/C9H12N2O2/c1-3-10-9-5-4-8(11(12)13)6-7(9)2/h4-6,10H,3H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.4644 kcal/mol

Physical Properties
Molecular Weight: 180.207 g/mol	logS: -2.45925	SlogP: 2.33502	Reactive groups: 0

Topological Properties
Globularity: 0.0265101	Sterimol/B1: 2.37815	Sterimol/B2: 2.50707	Sterimol/B3: 3.7553
Sterimol/B4: 4.90426	Sterimol/L: 12.724

Surface and Volume Properties
Accessible surface: 381.376	Positive charged surface: 210.99	Negative charged surface: 170.386	Volume: 175.5
Hydrophobic surface: 264.292	Hydrophilic surface: 117.084

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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.