MMsINC Database Search


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MMsINC code: MMs00298411

Type: Neutral
Formula: C₁₂H₁₃N₃O₃

SMILES:

OC(CNc1c2c(nccc2)c([N+](=O)[O-])cc1)C

InChI:

InChI=1/C12H13N3O3/c1-8(16)7-14-10-4-5-11(15(17)18)12-9(10)3-2-6-13-12/h2-6,8,14,16H,7H2,1H3/t8-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=84.0982 kcal/mol

Physical Properties
Molecular Weight: 247.254 g/mol	logS: -2.68478	SlogP: 1.9357	Reactive groups: 0

Topological Properties
Globularity: 0.0218386	Sterimol/B1: 2.39471	Sterimol/B2: 3.08181	Sterimol/B3: 4.61692
Sterimol/B4: 5.75753	Sterimol/L: 14.0047

Surface and Volume Properties
Accessible surface: 458.131	Positive charged surface: 270.481	Negative charged surface: 182.516	Volume: 223.25
Hydrophobic surface: 291.039	Hydrophilic surface: 167.092

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.