MMsINC Database Search


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MMsINC code: MMs02446850

Type: Ionized
Formula: C₁₃H₁₉N₄O₃+

SMILES:

O=NN1C(C[NH+](CC1C)Cc1ccc([N+](=O)[O-])cc1)C

InChI:

InChI=1/C13H18N4O3/c1-10-7-15(8-11(2)16(10)14-18)9-12-3-5-13(6-4-12)17(19)20/h3-6,10-11H,7-9H2,1-2H3/p+1/t10-,11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.4019 kcal/mol

Physical Properties
Molecular Weight: 279.32 g/mol	logS: -3.02572	SlogP: 1.0201	Reactive groups: 0

Topological Properties
Globularity: 0.104306	Sterimol/B1: 2.56477	Sterimol/B2: 3.50076	Sterimol/B3: 3.91747
Sterimol/B4: 6.44076	Sterimol/L: 14.8917

Surface and Volume Properties
Accessible surface: 504.077	Positive charged surface: 283.327	Negative charged surface: 220.75	Volume: 264.5
Hydrophobic surface: 371.052	Hydrophilic surface: 133.025

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

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

search links for this molecule:

Parent related molecule:

MMs02446849
NCID-ZINC05183117