MMsINC Database Search


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MMsINC code: MMs00821073

Type: Neutral
Formula: C₁₃H₁₇N₃O₃

SMILES:

O=C(N)C1CCN(CC1)Cc1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C13H17N3O3/c14-13(17)11-5-7-15(8-6-11)9-10-1-3-12(4-2-10)16(18)19/h1-4,11H,5-9H2,(H2,14,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=50.0912 kcal/mol

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

Topological Properties
Globularity: 0.103231	Sterimol/B1: 2.71414	Sterimol/B2: 3.15957	Sterimol/B3: 4.34646
Sterimol/B4: 5.23637	Sterimol/L: 14.5237

Surface and Volume Properties
Accessible surface: 480.841	Positive charged surface: 294.519	Negative charged surface: 186.322	Volume: 246.25
Hydrophobic surface: 291.932	Hydrophilic surface: 188.909

Pharmacophoric Properties
Hydrogen bond donors: 1	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

MMs00821074
CHEMBRIDGE-ZINC04988966