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MMsINC code: MMs00484972

Type: Neutral
Formula: C₁₁H₁₅N₃O₃

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C(N)C(C)C

InChI:

InChI=1/C11H15N3O3/c1-7(2)10(12)11(15)13-8-3-5-9(6-4-8)14(16)17/h3-7,10H,12H2,1-2H3,(H,13,15)/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=82.1233 kcal/mol

Physical Properties
Molecular Weight: 237.259 g/mol	logS: -2.79931	SlogP: 1.5166	Reactive groups: 0

Topological Properties
Globularity: 0.0738441	Sterimol/B1: 3.01894	Sterimol/B2: 3.15266	Sterimol/B3: 3.90978
Sterimol/B4: 4.51263	Sterimol/L: 14.3591

Surface and Volume Properties
Accessible surface: 448.308	Positive charged surface: 243.195	Negative charged surface: 205.113	Volume: 221.375
Hydrophobic surface: 251.167	Hydrophilic surface: 197.141

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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

MMs00484973
BACHEM-ZINC04899514