MMsINC Database Search


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MMsINC code: MMs00291286

Type: Neutral
Formula: C₁₁H₁₄N₄O₅

SMILES:

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

InChI:

InChI=1/C11H14N4O5/c1-11(2,3)13-10(16)7-4-6(14(17)18)5-8(9(7)12)15(19)20/h4-5H,12H2,1-3H3,(H,13,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=106.315 kcal/mol

Physical Properties
Molecular Weight: 282.256 g/mol	logS: -3.81398	SlogP: 1.6135	Reactive groups: 0

Topological Properties
Globularity: 0.0638232	Sterimol/B1: 2.42531	Sterimol/B2: 3.82988	Sterimol/B3: 4.80401
Sterimol/B4: 6.59445	Sterimol/L: 13.5866

Surface and Volume Properties
Accessible surface: 472.243	Positive charged surface: 232.461	Negative charged surface: 239.782	Volume: 238.375
Hydrophobic surface: 209.238	Hydrophilic surface: 263.005

Pharmacophoric Properties
Hydrogen bond donors: 2	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.