MMsINC Database Search


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MMsINC code: MMs02168672

Type: Neutral
Formula: C₁₅H₁₃N₃O₄

SMILES:

OC(=O)/C(=N\Nc1ccccc1)/Cc1ccccc1[N+](=O)[O-]

InChI:

InChI=1/C15H13N3O4/c19-15(20)13(17-16-12-7-2-1-3-8-12)10-11-6-4-5-9-14(11)18(21)22/h1-9,16H,10H2,(H,19,20)/b17-13-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.531 kcal/mol

Physical Properties
Molecular Weight: 299.286 g/mol	logS: -4.15325	SlogP: 2.68997	Reactive groups: 0

Topological Properties
Globularity: 0.110854	Sterimol/B1: 3.19892	Sterimol/B2: 3.98813	Sterimol/B3: 4.23256
Sterimol/B4: 6.38559	Sterimol/L: 14.1343

Surface and Volume Properties
Accessible surface: 507.931	Positive charged surface: 256.469	Negative charged surface: 251.462	Volume: 264.75
Hydrophobic surface: 362.444	Hydrophilic surface: 145.487

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	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

MMs02168673
MAYBRIDGE-ZINC04336456