MMsINC Database Search


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MMsINC code: MMs03452532

Type: Neutral
Formula: C₁₄H₁₉N₄O+

SMILES:

OCC[N+](Cc1c2c([nH]c1)cccc2)=C1NCCN1

InChI:

InChI=1/C14H18N4O/c19-8-7-18(14-15-5-6-16-14)10-11-9-17-13-4-2-1-3-12(11)13/h1-4,9,17,19H,5-8,10H2,(H,15,16)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=7.26413 kcal/mol

Physical Properties
Molecular Weight: 259.333 g/mol	logS: -1.57282	SlogP: 0.4879	Reactive groups: 0

Topological Properties
Globularity: 0.150886	Sterimol/B1: 3.60555	Sterimol/B2: 3.81095	Sterimol/B3: 4.02298
Sterimol/B4: 5.58346	Sterimol/L: 13.5774

Surface and Volume Properties
Accessible surface: 471.72	Positive charged surface: 368.284	Negative charged surface: 100.388	Volume: 256
Hydrophobic surface: 351.625	Hydrophilic surface: 120.095

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
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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Ions/Tautomers related molecules: no related molecules available.