MMsINC Database Search


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MMsINC code: MMs02948015

Type: Neutral
Formula: C₁₇H₁₃N₃O₄

SMILES:

o1c(ccc1C(=O)NCc1cccnc1)-c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C17H13N3O4/c21-17(19-11-12-3-2-8-18-10-12)16-7-6-15(24-16)13-4-1-5-14(9-13)20(22)23/h1-10H,11H2,(H,19,21)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.3003 kcal/mol

Physical Properties
Molecular Weight: 323.308 g/mol	logS: -4.97775	SlogP: 3.4462	Reactive groups: 0

Topological Properties
Globularity: 0.0352693	Sterimol/B1: 3.45948	Sterimol/B2: 3.77794	Sterimol/B3: 5.82994
Sterimol/B4: 6.04449	Sterimol/L: 15.5144

Surface and Volume Properties
Accessible surface: 579.623	Positive charged surface: 311.542	Negative charged surface: 268.081	Volume: 291.75
Hydrophobic surface: 422.023	Hydrophilic surface: 157.6

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: no related molecules available.