MMsINC Database Search


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MMsINC code: MMs03372327

Type: Neutral
Formula: C₂₀H₁₅N₃O₇

SMILES:

o1cccc1CNC(=O)\C=C\c1cc(Oc2cc([N+](=O)[O-])cc([N+](=O)[O-])c
2)ccc1

InChI:

InChI=1/C20H15N3O7/c24-20(21-13-18-5-2-8-29-18)7-6-14-3-1-4-17(9-14)30-19-11-15(22(25)26)10-16(12-19)23(27)28/h1-12H,13H2,(H,21,24)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7813 kcal/mol

Physical Properties
Molecular Weight: 409.354 g/mol	logS: -6.91947	SlogP: 4.4843	Reactive groups: 0

Topological Properties
Globularity: 0.0454952	Sterimol/B1: 2.24112	Sterimol/B2: 2.94648	Sterimol/B3: 4.76135
Sterimol/B4: 8.26441	Sterimol/L: 21.2569

Surface and Volume Properties
Accessible surface: 676.286	Positive charged surface: 280.206	Negative charged surface: 396.08	Volume: 351.125
Hydrophobic surface: 444.146	Hydrophilic surface: 232.14

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.