MMsINC Database Search


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MMsINC code: MMs01921704

Type: Neutral
Formula: C₁₁H₁₃N₃O₅

SMILES:

OC(=O)CC(NC)C(=O)Nc1cc([N+](=O)[O-])ccc1

InChI:

InChI=1/C11H13N3O5/c1-12-9(6-10(15)16)11(17)13-7-3-2-4-8(5-7)14(18)19/h2-5,9,12H,6H2,1H3,(H,13,17)(H,15,16)/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=70.5893 kcal/mol

Physical Properties
Molecular Weight: 267.241 g/mol	logS: -2.0219	SlogP: 0.596	Reactive groups: 0

Topological Properties
Globularity: 0.135795	Sterimol/B1: 1.969	Sterimol/B2: 2.46696	Sterimol/B3: 4.97274
Sterimol/B4: 6.1658	Sterimol/L: 13.9337

Surface and Volume Properties
Accessible surface: 479.211	Positive charged surface: 270.876	Negative charged surface: 208.335	Volume: 229.625
Hydrophobic surface: 260.619	Hydrophilic surface: 218.592

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 4	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

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Ions/Tautomers related molecules: no related molecules available.