MMsINC Database Search


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MMsINC code: MMs00431997

Type: Neutral
Formula: C₁₂H₁₄N₄O₅

SMILES:

O=C(N1CCCCC1)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1N

InChI:

InChI=1/C12H14N4O5/c13-11-9(12(17)14-4-2-1-3-5-14)6-8(15(18)19)7-10(11)16(20)21/h6-7H,1-5,13H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=97.7813 kcal/mol

Physical Properties
Molecular Weight: 294.267 g/mol	logS: -3.48051	SlogP: 1.7113	Reactive groups: 0

Topological Properties
Globularity: 0.127775	Sterimol/B1: 3.02636	Sterimol/B2: 4.43923	Sterimol/B3: 4.55464
Sterimol/B4: 5.89785	Sterimol/L: 13.2274

Surface and Volume Properties
Accessible surface: 474.839	Positive charged surface: 251.766	Negative charged surface: 223.072	Volume: 245.625
Hydrophobic surface: 255.811	Hydrophilic surface: 219.028

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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.