MMsINC Database Search


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MMsINC code: MMs03151013

Type: Neutral
Formula: C₁₀H₁₁N₃O₄

SMILES:

O=C(Nc1cc([N+](=O)[O-])ccc1)CCC(=O)N

InChI:

InChI=1/C10H11N3O4/c11-9(14)4-5-10(15)12-7-2-1-3-8(6-7)13(16)17/h1-3,6H,4-5H2,(H2,11,14)(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0218 kcal/mol

Physical Properties
Molecular Weight: 237.215 g/mol	logS: -2.4196	SlogP: 0.7988	Reactive groups: 0

Topological Properties
Globularity: 0.0206375	Sterimol/B1: 2.55649	Sterimol/B2: 2.59693	Sterimol/B3: 3.06146
Sterimol/B4: 5.98996	Sterimol/L: 15.9045

Surface and Volume Properties
Accessible surface: 446.556	Positive charged surface: 243.459	Negative charged surface: 203.097	Volume: 203.625
Hydrophobic surface: 212.475	Hydrophilic surface: 234.081

Pharmacophoric Properties
Hydrogen bond donors: 2	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.