MMsINC Database Search


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MMsINC code: MMs01150315

Type: Neutral
Formula: C₁₄H₁₃N₃O₄

SMILES:

O(\N=C(\C)/c1n(ccc1)C)C(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C14H13N3O4/c1-10(13-7-4-8-16(13)2)15-21-14(18)11-5-3-6-12(9-11)17(19)20/h3-9H,1-2H3/b15-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=104.232 kcal/mol

Physical Properties
Molecular Weight: 287.275 g/mol	logS: -3.26876	SlogP: 2.8735	Reactive groups: 0

Topological Properties
Globularity: 0.00618379	Sterimol/B1: 1.99351	Sterimol/B2: 2.49791	Sterimol/B3: 2.5882
Sterimol/B4: 6.84553	Sterimol/L: 17.0977

Surface and Volume Properties
Accessible surface: 506.4	Positive charged surface: 259.454	Negative charged surface: 246.946	Volume: 259.375
Hydrophobic surface: 354.739	Hydrophilic surface: 151.661

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.