MMsINC Database Search


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MMsINC code: MMs03235571

Type: Neutral
Formula: C₉H₁₂N₂O₃

SMILES:

O=C(NO)CC(NO)c1ccccc1

InChI:

InChI=1/C9H12N2O3/c12-9(11-14)6-8(10-13)7-4-2-1-3-5-7/h1-5,8,10,13-14H,6H2,(H,11,12)/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.5501 kcal/mol

Physical Properties
Molecular Weight: 196.206 g/mol	logS: -0.81706	SlogP: 0.6975	Reactive groups: 0

Topological Properties
Globularity: 0.126211	Sterimol/B1: 2.47757	Sterimol/B2: 3.37757	Sterimol/B3: 4.02209
Sterimol/B4: 4.67313	Sterimol/L: 13.2273

Surface and Volume Properties
Accessible surface: 397.952	Positive charged surface: 245.394	Negative charged surface: 152.558	Volume: 180.875
Hydrophobic surface: 210.409	Hydrophilic surface: 187.543

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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: no related molecules available.