MMsINC Database Search


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MMsINC code: MMs01523504

Type: Neutral
Formula: C₁₄H₁₃N₃O₅

SMILES:

o1c(ccc1\C=N\NC(OCC)=O)-c1ccc([N+](=O)[O-])cc1

InChI:

InChI=1/C14H13N3O5/c1-2-21-14(18)16-15-9-12-7-8-13(22-12)10-3-5-11(6-4-10)17(19)20/h3-9H,2H2,1H3,(H,16,18)/b15-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=87.3149 kcal/mol

Physical Properties
Molecular Weight: 303.274 g/mol	logS: -5.11126	SlogP: 2.9348	Reactive groups: 0

Topological Properties
Globularity: 0.00576487	Sterimol/B1: 2.37511	Sterimol/B2: 2.37589	Sterimol/B3: 2.6618
Sterimol/B4: 9.03675	Sterimol/L: 16.2703

Surface and Volume Properties
Accessible surface: 565.946	Positive charged surface: 311.466	Negative charged surface: 254.48	Volume: 267.25
Hydrophobic surface: 349.723	Hydrophilic surface: 216.223

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.