MMsINC Database Search


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MMsINC code: MMs01821903

Type: Neutral
Formula: C₂₀H₁₃N₅O₅

SMILES:

O=C(Nc1ccc(cc1)-c1nc2n(c1)C=CC=C2)c1cc([N+](=O)[O-])cc([N+](
=O)[O-])c1

InChI:

InChI=1/C20H13N5O5/c26-20(14-9-16(24(27)28)11-17(10-14)25(29)30)21-15-6-4-13(5-7-15)18-12-23-8-2-1-3-19(23)22-18/h1-12H,(H,21,26)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=119.513 kcal/mol

Physical Properties
Molecular Weight: 403.354 g/mol	logS: -6.56135	SlogP: 4.1163	Reactive groups: 0

Topological Properties
Globularity: 0.00912143	Sterimol/B1: 2.43895	Sterimol/B2: 3.02083	Sterimol/B3: 4.18512
Sterimol/B4: 6.2256	Sterimol/L: 20.9193

Surface and Volume Properties
Accessible surface: 644.77	Positive charged surface: 260.285	Negative charged surface: 384.485	Volume: 342.375
Hydrophobic surface: 413.881	Hydrophilic surface: 230.889

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.