MMsINC Database Search


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MMsINC code: MMs00484890

Type: Ionized
Formula: C₁₁H₁₄N₃O₃+

SMILES:

O=C(Nc1ccc([N+](=O)[O-])cc1)C1[NH2+]CCC1

InChI:

InChI=1/C11H13N3O3/c15-11(10-2-1-7-12-10)13-8-3-5-9(6-4-8)14(16)17/h3-6,10,12H,1-2,7H2,(H,13,15)/p+1/t10-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.543 kcal/mol

Physical Properties
Molecular Weight: 236.251 g/mol	logS: -2.67213	SlogP: 0.2591	Reactive groups: 0

Topological Properties
Globularity: 0.0538732	Sterimol/B1: 2.72985	Sterimol/B2: 3.12089	Sterimol/B3: 3.48826
Sterimol/B4: 4.87406	Sterimol/L: 14.8816

Surface and Volume Properties
Accessible surface: 445.421	Positive charged surface: 267.779	Negative charged surface: 177.642	Volume: 215.25
Hydrophobic surface: 283.213	Hydrophilic surface: 162.208

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 1
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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Parent related molecule:

MMs00484889
BACHEM-ZINC04899445