MMsINC Database Search


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MMsINC code: MMs03019512

Type: Ionized
Formula: C₁₂H₁₉N₄O+

SMILES:

O=C(NCN1CC[NH+](CC1)C)c1cccnc1

InChI:

InChI=1/C12H18N4O/c1-15-5-7-16(8-6-15)10-14-12(17)11-3-2-4-13-9-11/h2-4,9H,5-8,10H2,1H3,(H,14,17)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.6973 kcal/mol

Physical Properties
Molecular Weight: 235.311 g/mol	logS: 0.1014	SlogP: -1.4008	Reactive groups: 0

Topological Properties
Globularity: 0.0749775	Sterimol/B1: 2.30427	Sterimol/B2: 3.53112	Sterimol/B3: 3.54541
Sterimol/B4: 5.02936	Sterimol/L: 15.6264

Surface and Volume Properties
Accessible surface: 481.764	Positive charged surface: 400.649	Negative charged surface: 81.1149	Volume: 242.125
Hydrophobic surface: 367.217	Hydrophilic surface: 114.547

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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:

MMs03019511
PUBCHEM-ZINC03602869