MMsINC Database Search


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MMsINC code: MMs01951341

Type: Neutral
Formula: C₁₈H₁₃N₃O₄

SMILES:

O=C1N(CCn2c3c(cccc3)cc2)C(=O)c2c1c([N+](=O)[O-])ccc2

InChI:

InChI=1/C18H13N3O4/c22-17-13-5-3-7-15(21(24)25)16(13)18(23)20(17)11-10-19-9-8-12-4-1-2-6-14(12)19/h1-9H,10-11H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.6101 kcal/mol

Physical Properties
Molecular Weight: 335.319 g/mol	logS: -4.70321	SlogP: 3.1121	Reactive groups: 0

Topological Properties
Globularity: 0.0150022	Sterimol/B1: 2.62822	Sterimol/B2: 2.88082	Sterimol/B3: 3.29344
Sterimol/B4: 6.03219	Sterimol/L: 16.4256

Surface and Volume Properties
Accessible surface: 546.555	Positive charged surface: 264.985	Negative charged surface: 275.727	Volume: 295.25
Hydrophobic surface: 397.617	Hydrophilic surface: 148.938

Pharmacophoric Properties
Hydrogen bond donors: 0	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.