MMsINC Database Search


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MMsINC code: MMs03367309

Type: Neutral
Formula: C₁₂H₂₀N₅O₃+

SMILES:

O=C1N(C)C(=O)N(c2[nH]c([n+](c12)CCC)NCCO)C

InChI:

InChI=1/C12H19N5O3/c1-4-6-17-8-9(14-11(17)13-5-7-18)15(2)12(20)16(3)10(8)19/h18H,4-7H2,1-3H3,(H,13,14,19)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-15.8961 kcal/mol

Physical Properties
Molecular Weight: 282.324 g/mol	logS: -1.38858	SlogP: 0.0246	Reactive groups: 0

Topological Properties
Globularity: 0.0493825	Sterimol/B1: 2.05639	Sterimol/B2: 2.56943	Sterimol/B3: 3.12466
Sterimol/B4: 9.14494	Sterimol/L: 14.3196

Surface and Volume Properties
Accessible surface: 513.54	Positive charged surface: 428.707	Negative charged surface: 84.8325	Volume: 266
Hydrophobic surface: 339.671	Hydrophilic surface: 173.869

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 4
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.