MMsINC Database Search


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MMsINC code: MMs03552965

Type: Neutral
Formula: C₁₆H₁₃N₃O₄

SMILES:

o1cccc1\C=C/C=C/C=N/NC(=O)c1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C16H13N3O4/c20-16(13-6-4-7-14(12-13)19(21)22)18-17-10-3-1-2-8-15-9-5-11-23-15/h1-12H,(H,18,20)/b3-1+,8-2-,17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=116.697 kcal/mol

Physical Properties
Molecular Weight: 311.297 g/mol	logS: -5.09159	SlogP: 3.173	Reactive groups: 0

Topological Properties
Globularity: 0.00125695	Sterimol/B1: 2.097	Sterimol/B2: 2.55033	Sterimol/B3: 2.59366
Sterimol/B4: 6.48861	Sterimol/L: 19.9284

Surface and Volume Properties
Accessible surface: 583.56	Positive charged surface: 260.888	Negative charged surface: 322.671	Volume: 284.125
Hydrophobic surface: 414.829	Hydrophilic surface: 168.731

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.