MMsINC Database Search


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MMsINC code: MMs02850716

Type: Neutral
Formula: C₁₀H₁₁N₃O₄

SMILES:

o1c(ccc1[N+](=O)[O-])\C=N\NC(=O)C=C(C)C

InChI:

InChI=1/C10H11N3O4/c1-7(2)5-9(14)12-11-6-8-3-4-10(17-8)13(15)16/h3-6H,1-2H3,(H,12,14)/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=98.7282 kcal/mol

Physical Properties
Molecular Weight: 237.215 g/mol	logS: -3.78034	SlogP: 1.6041	Reactive groups: 0

Topological Properties
Globularity: 0.00776983	Sterimol/B1: 2.16601	Sterimol/B2: 2.91217	Sterimol/B3: 3.31139
Sterimol/B4: 5.66857	Sterimol/L: 16.1147

Surface and Volume Properties
Accessible surface: 474.346	Positive charged surface: 245.94	Negative charged surface: 228.406	Volume: 212.25
Hydrophobic surface: 275.582	Hydrophilic surface: 198.764

Pharmacophoric Properties
Hydrogen bond donors: 1	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.