MMsINC Database Search


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MMsINC code: MMs02403590

Type: Neutral
Formula: C₁₁H₁₂N₄O₅

SMILES:

O=C(N(C)C)c1cc(N2CC2)c([N+](=O)[O-])cc1[N+](=O)[O-]

InChI:

InChI=1/C11H12N4O5/c1-12(2)11(16)7-5-9(13-3-4-13)10(15(19)20)6-8(7)14(17)18/h5-6H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=167.936 kcal/mol

Physical Properties
Molecular Weight: 280.24 g/mol	logS: -3.08173	SlogP: 1.0248	Reactive groups: 1

Topological Properties
Globularity: 0.105399	Sterimol/B1: 3.20011	Sterimol/B2: 3.93574	Sterimol/B3: 4.03373
Sterimol/B4: 6.77983	Sterimol/L: 12.3444

Surface and Volume Properties
Accessible surface: 455.575	Positive charged surface: 245.96	Negative charged surface: 209.614	Volume: 233.875
Hydrophobic surface: 286.364	Hydrophilic surface: 169.211

Pharmacophoric Properties
Hydrogen bond donors: 0	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.