MMsINC Database Search


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MMsINC code: MMs00723222

Type: Neutral
Formula: C₁₁H₁₅N₃O₄

SMILES:

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

InChI:

InChI=1/C11H15N3O4/c1-2-3-4-5-10(15)13-12-8-9-6-7-11(18-9)14(16)17/h6-8H,2-5H2,1H3,(H,13,15)/b12-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.8571 kcal/mol

Physical Properties
Molecular Weight: 253.258 g/mol	logS: -4.3781	SlogP: 2.2182	Reactive groups: 0

Topological Properties
Globularity: 0.0103453	Sterimol/B1: 2.37572	Sterimol/B2: 2.37613	Sterimol/B3: 4.17486
Sterimol/B4: 4.77263	Sterimol/L: 18.6228

Surface and Volume Properties
Accessible surface: 520.929	Positive charged surface: 309.84	Negative charged surface: 211.09	Volume: 232.625
Hydrophobic surface: 294.745	Hydrophilic surface: 226.184

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.