MMsINC Database Search


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MMsINC code: MMs01843061

Type: Neutral
Formula: C₁₆H₁₉N₄O+

SMILES:

O=C1NC([N+]=2CCNC=2c2ccccc2)=NC(=C1)CCC

InChI:

InChI=1/C16H18N4O/c1-2-6-13-11-14(21)19-16(18-13)20-10-9-17-15(20)12-7-4-3-5-8-12/h3-5,7-8,11H,2,6,9-10H2,1H3,(H,18,19,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=29.5979 kcal/mol

Physical Properties
Molecular Weight: 283.355 g/mol	logS: -3.79941	SlogP: 1.2187	Reactive groups: 0

Topological Properties
Globularity: 0.209506	Sterimol/B1: 2.48158	Sterimol/B2: 5.72808	Sterimol/B3: 5.94927
Sterimol/B4: 6.03323	Sterimol/L: 13.3238

Surface and Volume Properties
Accessible surface: 520.031	Positive charged surface: 365.6	Negative charged surface: 154.431	Volume: 281.375
Hydrophobic surface: 368.762	Hydrophilic surface: 151.269

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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.