MMsINC Database Search


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MMsINC code: MMs00635748

Type: Neutral
Formula: C₁₃H₁₅N₃O₃

SMILES:

o1nc(nc1CC(C)(C)C)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H15N3O3/c1-13(2,3)8-11-14-12(15-19-11)9-4-6-10(7-5-9)16(17)18/h4-7H,8H2,1-3H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=81.5423 kcal/mol

Physical Properties
Molecular Weight: 261.281 g/mol	logS: -5.88186	SlogP: 3.23337	Reactive groups: 0

Topological Properties
Globularity: 0.0500401	Sterimol/B1: 2.41378	Sterimol/B2: 2.83401	Sterimol/B3: 4.30377
Sterimol/B4: 4.84369	Sterimol/L: 15.7769

Surface and Volume Properties
Accessible surface: 487.366	Positive charged surface: 255.111	Negative charged surface: 232.255	Volume: 241.625
Hydrophobic surface: 312.398	Hydrophilic surface: 174.968

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.