MMsINC Database Search


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MMsINC code: MMs00645025

Type: Neutral
Formula: C₁₇H₁₇N₃O₃

SMILES:

O=C(Nc1ccc(N2CCCC2)cc1)c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C17H17N3O3/c21-17(13-3-7-16(8-4-13)20(22)23)18-14-5-9-15(10-6-14)19-11-1-2-12-19/h3-10H,1-2,11-12H2,(H,18,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.668 kcal/mol

Physical Properties
Molecular Weight: 311.341 g/mol	logS: -4.62489	SlogP: 3.4473	Reactive groups: 0

Topological Properties
Globularity: 0.0194219	Sterimol/B1: 2.4352	Sterimol/B2: 2.55755	Sterimol/B3: 3.86907
Sterimol/B4: 5.13709	Sterimol/L: 18.8207

Surface and Volume Properties
Accessible surface: 549.038	Positive charged surface: 307.832	Negative charged surface: 241.206	Volume: 289.5
Hydrophobic surface: 414.452	Hydrophilic surface: 134.586

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.