MMsINC Database Search


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MMsINC code: MMs00084461

Type: Ionized
Formula: C₁₁H₁₄N₃O₂+

SMILES:

O=[N+]([O-])c1cc2[nH]cc(c2cc1)C[NH+](C)C

InChI:

InChI=1/C11H13N3O2/c1-13(2)7-8-6-12-11-5-9(14(15)16)3-4-10(8)11/h3-6,12H,7H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.7915 kcal/mol

Physical Properties
Molecular Weight: 220.252 g/mol	logS: -2.31207	SlogP: 0.987	Reactive groups: 0

Topological Properties
Globularity: 0.0850008	Sterimol/B1: 2.31252	Sterimol/B2: 4.07681	Sterimol/B3: 4.56759
Sterimol/B4: 4.57156	Sterimol/L: 13.2015

Surface and Volume Properties
Accessible surface: 426.466	Positive charged surface: 272.8	Negative charged surface: 149.934	Volume: 212.5
Hydrophobic surface: 251.229	Hydrophilic surface: 175.237

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

MMs00084460
ASINEX-ZINC00174854