MMsINC Database Search


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MMsINC code: MMs00631893

Type: Neutral
Formula: C₁₇H₁₃N₃O₄

SMILES:

O=Cc1c2c(n(c1)CC(=O)Nc1cc([N+](=O)[O-])ccc1)cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.7868 kcal/mol

Physical Properties
Molecular Weight: 323.308 g/mol	logS: -4.36156	SlogP: 3.2671	Reactive groups: 1

Topological Properties
Globularity: 0.101731	Sterimol/B1: 2.98647	Sterimol/B2: 3.25069	Sterimol/B3: 4.79797
Sterimol/B4: 7.53285	Sterimol/L: 16.0723

Surface and Volume Properties
Accessible surface: 549.529	Positive charged surface: 267.485	Negative charged surface: 276.201	Volume: 289.125
Hydrophobic surface: 360.002	Hydrophilic surface: 189.527

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.