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MMsINC code: MMs00820278

Type: Neutral
Formula: C₁₃H₁₇N₃O₃

SMILES:

O=C(N)C1CCCN(C1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H17N3O3/c14-13(17)11-2-1-7-15(9-11)8-10-3-5-12(6-4-10)16(18)19/h3-6,11H,1-2,7-9H2,(H2,14,17)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.3153 kcal/mol

Physical Properties
Molecular Weight: 263.297 g/mol	logS: -2.63398	SlogP: 1.5585	Reactive groups: 0

Topological Properties
Globularity: 0.0899877	Sterimol/B1: 2.52798	Sterimol/B2: 3.88192	Sterimol/B3: 4.24602
Sterimol/B4: 4.5936	Sterimol/L: 15.628

Surface and Volume Properties
Accessible surface: 482.334	Positive charged surface: 291.699	Negative charged surface: 190.635	Volume: 243.375
Hydrophobic surface: 293.546	Hydrophilic surface: 188.788

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00820279
CHEMBRIDGE-ZINC04987205