MMsINC Database Search


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MMsINC code: MMs00757262

Type: Ionized
Formula: C₁₉H₂₀N₅O₃+

SMILES:

o1nc(nc1C[NH+]1CCN(CC1)c1ccc([N+](=O)[O-])cc1)-c1ccccc1

InChI:

InChI=1/C19H19N5O3/c25-24(26)17-8-6-16(7-9-17)23-12-10-22(11-13-23)14-18-20-19(21-27-18)15-4-2-1-3-5-15/h1-9H,10-14H2/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=120.599 kcal/mol

Physical Properties
Molecular Weight: 366.401 g/mol	logS: -5.69161	SlogP: 1.8163	Reactive groups: 0

Topological Properties
Globularity: 0.0324581	Sterimol/B1: 2.87123	Sterimol/B2: 3.01121	Sterimol/B3: 3.87647
Sterimol/B4: 7.2108	Sterimol/L: 20.1839

Surface and Volume Properties
Accessible surface: 635.606	Positive charged surface: 367.078	Negative charged surface: 268.527	Volume: 346.875
Hydrophobic surface: 467.348	Hydrophilic surface: 168.258

Pharmacophoric Properties
Hydrogen bond donors: 0	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

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Parent related molecule:

MMs00757261
CHEMBRIDGE-ZINC03903467