MMsINC Database Search


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MMsINC code: MMs02512888

Type: Neutral
Formula: C₂₀H₁₇N₃O₅

SMILES:

O=C/1/C(/CN(C\C\1=C\c1ccccc1[N+](=O)[O-])C)=C\c1ccccc1[N+](=
O)[O-]

InChI:

InChI=1/C20H17N3O5/c1-21-12-16(10-14-6-2-4-8-18(14)22(25)26)20(24)17(13-21)11-15-7-3-5-9-19(15)23(27)28/h2-11H,12-13H2,1H3/b16-10+,17-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=153.988 kcal/mol

Physical Properties
Molecular Weight: 379.372 g/mol	logS: -6.1157	SlogP: 3.4845	Reactive groups: 1

Topological Properties
Globularity: 0.0719512	Sterimol/B1: 2.14984	Sterimol/B2: 2.3426	Sterimol/B3: 5.74679
Sterimol/B4: 7.78716	Sterimol/L: 16.733

Surface and Volume Properties
Accessible surface: 598.81	Positive charged surface: 293.703	Negative charged surface: 305.107	Volume: 335.25
Hydrophobic surface: 413.683	Hydrophilic surface: 185.127

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

MMs02512889
NCID-ZINC05954823