MMsINC Database Search


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MMsINC code: MMs00676797

Type: Neutral
Formula: C₁₈H₁₃N₃O₄

SMILES:

O(c1ccc(NC(=O)c2ccc([N+](=O)[O-])cc2)cc1)c1cccnc1

InChI:

InChI=1/C18H13N3O4/c22-18(13-3-7-15(8-4-13)21(23)24)20-14-5-9-16(10-6-14)25-17-2-1-11-19-12-17/h1-12H,(H,20,22)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.683 kcal/mol

Physical Properties
Molecular Weight: 335.319 g/mol	logS: -4.66967	SlogP: 4.0344	Reactive groups: 0

Topological Properties
Globularity: 0.0559211	Sterimol/B1: 2.28379	Sterimol/B2: 2.34709	Sterimol/B3: 5.10635
Sterimol/B4: 5.56565	Sterimol/L: 18.9961

Surface and Volume Properties
Accessible surface: 575.448	Positive charged surface: 307.449	Negative charged surface: 267.999	Volume: 300.375
Hydrophobic surface: 438.165	Hydrophilic surface: 137.283

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.