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MMsINC code: MMs01603468

Type: Neutral
Formula: C₁₁H₁₅N₃O₃

SMILES:

O=C(N)c1cc([N+](=O)[O-])c(NCC(C)C)cc1

InChI:

InChI=1/C11H15N3O3/c1-7(2)6-13-9-4-3-8(11(12)15)5-10(9)14(16)17/h3-5,7,13H,6H2,1-2H3,(H2,12,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.0994 kcal/mol

Physical Properties
Molecular Weight: 237.259 g/mol	logS: -2.95444	SlogP: 1.7616	Reactive groups: 0

Topological Properties
Globularity: 0.0398953	Sterimol/B1: 2.32644	Sterimol/B2: 3.89237	Sterimol/B3: 4.22703
Sterimol/B4: 4.94154	Sterimol/L: 14.1448

Surface and Volume Properties
Accessible surface: 454.242	Positive charged surface: 255.317	Negative charged surface: 198.925	Volume: 221
Hydrophobic surface: 231.75	Hydrophilic surface: 222.492

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.