MMsINC Database Search


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MMsINC code: MMs03256895

Type: Neutral
Formula: C₁₃H₁₀N₄O₅

SMILES:

O=C(Nc1ncc(cc1)C)c1ccc([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C13H10N4O5/c1-8-2-5-12(14-7-8)15-13(18)10-4-3-9(16(19)20)6-11(10)17(21)22/h2-7H,1H3,(H,14,15,18)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=92.2236 kcal/mol

Physical Properties
Molecular Weight: 302.246 g/mol	logS: -4.14892	SlogP: 2.45872	Reactive groups: 0

Topological Properties
Globularity: 0.0303372	Sterimol/B1: 2.75644	Sterimol/B2: 3.03412	Sterimol/B3: 4.06598
Sterimol/B4: 4.8314	Sterimol/L: 16.4999

Surface and Volume Properties
Accessible surface: 501.288	Positive charged surface: 233.091	Negative charged surface: 268.197	Volume: 247.875
Hydrophobic surface: 307.219	Hydrophilic surface: 194.069

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.