MMsINC Database Search


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MMsINC code: MMs00298385

Type: Ionized
Formula: C₁₃H₁₇N₄O₃+

SMILES:

OCC[NH2+]CCNc1c2ncccc2c([N+](=O)[O-])cc1

InChI:

InChI=1/C13H16N4O3/c18-9-8-14-6-7-15-11-3-4-12(17(19)20)10-2-1-5-16-13(10)11/h1-5,14-15,18H,6-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.7476 kcal/mol

Physical Properties
Molecular Weight: 277.304 g/mol	logS: -2.10012	SlogP: 0.1106	Reactive groups: 0

Topological Properties
Globularity: 0.0204539	Sterimol/B1: 2.74708	Sterimol/B2: 2.85356	Sterimol/B3: 3.00238
Sterimol/B4: 7.07995	Sterimol/L: 16.0423

Surface and Volume Properties
Accessible surface: 523.18	Positive charged surface: 354.22	Negative charged surface: 163.396	Volume: 259
Hydrophobic surface: 339.227	Hydrophilic surface: 183.953

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

search links for this molecule:

Parent related molecule:

MMs00298384
ASINEX-ZINC04045572