MMsINC Database Search


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MMsINC code: MMs02083260

Type: Neutral
Formula: C₁₀H₁₁N₃O₄

SMILES:

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

InChI:

InChI=1/C10H11N3O4/c1-2-11-9(14)10(15)12-7-4-3-5-8(6-7)13(16)17/h3-6H,2H2,1H3,(H,11,14)(H,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=66.1189 kcal/mol

Physical Properties
Molecular Weight: 237.215 g/mol	logS: -2.87698	SlogP: 0.6694	Reactive groups: 0

Topological Properties
Globularity: 0.0205241	Sterimol/B1: 2.53491	Sterimol/B2: 3.04723	Sterimol/B3: 3.99943
Sterimol/B4: 4.63331	Sterimol/L: 16.0599

Surface and Volume Properties
Accessible surface: 447.338	Positive charged surface: 240.044	Negative charged surface: 207.294	Volume: 204.5
Hydrophobic surface: 243.187	Hydrophilic surface: 204.151

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.