MMsINC Database Search


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MMsINC code: MMs00775576

Type: Ionized
Formula: C₁₃H₁₉N₄O+

SMILES:

O=C(NC(=N)N1CC[NH+](CC1)C)c1ccccc1

InChI:

InChI=1/C13H18N4O/c1-16-7-9-17(10-8-16)13(14)15-12(18)11-5-3-2-4-6-11/h2-6H,7-10H2,1H3,(H2,14,15,18)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.589 kcal/mol

Physical Properties
Molecular Weight: 247.322 g/mol	logS: -1.87665	SlogP: -0.81853	Reactive groups: 0

Topological Properties
Globularity: 0.0389685	Sterimol/B1: 2.5407	Sterimol/B2: 3.3664	Sterimol/B3: 4.08879
Sterimol/B4: 5.33293	Sterimol/L: 15.6917

Surface and Volume Properties
Accessible surface: 487.608	Positive charged surface: 359.051	Negative charged surface: 128.557	Volume: 251.625
Hydrophobic surface: 344.903	Hydrophilic surface: 142.705

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00775575
CHEMBRIDGE-ZINC04670578