MMsINC Database Search


	Search \| Help \| MolPaint \| Roadmap \| Credits \| Feedback

MMsINC code: MMs00477866

Type: Neutral
Formula: C₁₂H₁₃N₃O₇

SMILES:

OC(=O)C(NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)CCC

InChI:

InChI=1/C12H13N3O7/c1-2-3-10(12(17)18)13-11(16)7-4-8(14(19)20)6-9(5-7)15(21)22/h4-6,10H,2-3H2,1H3,(H,13,16)(H,17,18)/t10-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1511 kcal/mol

Physical Properties
Molecular Weight: 311.25 g/mol	logS: -4.15151	SlogP: 1.4861	Reactive groups: 0

Topological Properties
Globularity: 0.10627	Sterimol/B1: 2.45014	Sterimol/B2: 2.97306	Sterimol/B3: 4.81452
Sterimol/B4: 6.67798	Sterimol/L: 14.6849

Surface and Volume Properties
Accessible surface: 517.713	Positive charged surface: 225.188	Negative charged surface: 292.525	Volume: 254.625
Hydrophobic surface: 214.455	Hydrophilic surface: 303.258

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Ions/Tautomers related molecules

MMs00477867
AURORAFEINCHEMIE-ZINC06665479