MMsINC Database Search


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MMsINC code: MMs00540598

Type: Neutral
Formula: C₁₁H₁₀N₄O₅

SMILES:

OCCNc1c2ncccc2c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C11H10N4O5/c16-5-4-13-11-9(15(19)20)6-8(14(17)18)7-2-1-3-12-10(7)11/h1-3,6,13,16H,4-5H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=156.575 kcal/mol

Physical Properties
Molecular Weight: 278.224 g/mol	logS: -3.1478	SlogP: 1.4554	Reactive groups: 0

Topological Properties
Globularity: 0.0434057	Sterimol/B1: 2.47297	Sterimol/B2: 2.81708	Sterimol/B3: 2.94362
Sterimol/B4: 8.28776	Sterimol/L: 13.003

Surface and Volume Properties
Accessible surface: 452.231	Positive charged surface: 246.52	Negative charged surface: 200.305	Volume: 225.75
Hydrophobic surface: 236.742	Hydrophilic surface: 215.489

Pharmacophoric Properties
Hydrogen bond donors: 2	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.