MMsINC Database Search


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MMsINC code: MMs02626450

Type: Ionized
Formula: C₁₅H₁₉N₄O₃+

SMILES:

OCC[NH+]1CCN(CC1)c1cc([N+](=O)[O-])cc2c1nccc2

InChI:

InChI=1/C15H18N4O3/c20-9-8-17-4-6-18(7-5-17)14-11-13(19(21)22)10-12-2-1-3-16-15(12)14/h1-3,10-11,20H,4-9H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=122.761 kcal/mol

Physical Properties
Molecular Weight: 303.342 g/mol	logS: -2.51086	SlogP: -0.1598	Reactive groups: 0

Topological Properties
Globularity: 0.0664577	Sterimol/B1: 2.4594	Sterimol/B2: 3.24575	Sterimol/B3: 3.71197
Sterimol/B4: 8.92343	Sterimol/L: 15.0044

Surface and Volume Properties
Accessible surface: 522.314	Positive charged surface: 365.25	Negative charged surface: 151.675	Volume: 285.5
Hydrophobic surface: 360.306	Hydrophilic surface: 162.008

Pharmacophoric Properties
Hydrogen bond donors: 1	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:

MMs02626449
PUBCHEM-ZINC00010772