MMsINC Database Search


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MMsINC code: MMs00298381

Type: Ionized
Formula: C₁₄H₁₉N₄O₂+

SMILES:

O=[N+]([O-])c1c2c(nccc2)c(NCCC[NH+](C)C)cc1

InChI:

InChI=1/C14H18N4O2/c1-17(2)10-4-9-15-12-6-7-13(18(19)20)11-5-3-8-16-14(11)12/h3,5-8,15H,4,9-10H2,1-2H3/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.9224 kcal/mol

Physical Properties
Molecular Weight: 275.332 g/mol	logS: -2.63538	SlogP: 1.0895	Reactive groups: 0

Topological Properties
Globularity: 0.0284374	Sterimol/B1: 2.43746	Sterimol/B2: 4.02959	Sterimol/B3: 4.22148
Sterimol/B4: 5.82595	Sterimol/L: 16.2635

Surface and Volume Properties
Accessible surface: 531.768	Positive charged surface: 376.685	Negative charged surface: 150.235	Volume: 272.5
Hydrophobic surface: 366.92	Hydrophilic surface: 164.848

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	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:

MMs00298380
ASINEX-ZINC04045570