MMsINC Database Search


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MMsINC code: MMs03288005

Type: Neutral
Formula: C₂₀H₁₅N₃O₆

SMILES:

O1CC2=C(C=C3N(Cc4c3nc3cc([N+](=O)[O-])ccc3c4)C2=O)C(O)(CC)C1
=O

InChI:

InChI=1/C20H15N3O6/c1-2-20(26)14-7-16-17-11(8-22(16)18(24)13(14)9-29-19(20)25)5-10-3-4-12(23(27)28)6-15(10)21-17/h3-7,26H,2,8-9H2,1H3/t20-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=113.889 kcal/mol

Physical Properties
Molecular Weight: 393.355 g/mol	logS: -5.20777	SlogP: 2.1006	Reactive groups: 0

Topological Properties
Globularity: 0.0274517	Sterimol/B1: 2.45566	Sterimol/B2: 2.90797	Sterimol/B3: 4.00908
Sterimol/B4: 8.11479	Sterimol/L: 16.8111

Surface and Volume Properties
Accessible surface: 588.096	Positive charged surface: 304.975	Negative charged surface: 277.961	Volume: 327.75
Hydrophobic surface: 328.148	Hydrophilic surface: 259.948

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 0

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Ions/Tautomers related molecules: no related molecules available.