MMsINC Database Search


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MMsINC code: MMs02852422

Type: Neutral
Formula: C₉H₁₀N₂O₃

SMILES:

O1N(Cc2c(cc([N+](=O)[O-])cc2)C1)C

InChI:

InChI=1/C9H10N2O3/c1-10-5-7-2-3-9(11(12)13)4-8(7)6-14-10/h2-4H,5-6H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4898 kcal/mol

Physical Properties
Molecular Weight: 194.19 g/mol	logS: -2.18658	SlogP: 2.0046	Reactive groups: 1

Topological Properties
Globularity: 0.0283698	Sterimol/B1: 2.32226	Sterimol/B2: 2.6931	Sterimol/B3: 4.08937
Sterimol/B4: 4.15277	Sterimol/L: 12.5442

Surface and Volume Properties
Accessible surface: 376.957	Positive charged surface: 229.411	Negative charged surface: 147.546	Volume: 172.5
Hydrophobic surface: 273.45	Hydrophilic surface: 103.507

Pharmacophoric Properties
Hydrogen bond donors: 0	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.