MMsINC Database Search


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MMsINC code: MMs02815481

Type: Ionized
Formula: C₁₂H₂₁N₆O₂+

SMILES:

OC(Cn1c2c(nc1)ncnc2N)C[NH+](CCO)CC

InChI:

InChI=1/C12H20N6O2/c1-2-17(3-4-19)5-9(20)6-18-8-16-12-10(18)11(13)14-7-15-12/h7-9,19-20H,2-6H2,1H3,(H2,13,14,15)/p+1/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=17.0635 kcal/mol

Physical Properties
Molecular Weight: 281.34 g/mol	logS: -1.19372	SlogP: -2.0671	Reactive groups: 0

Topological Properties
Globularity: 0.143328	Sterimol/B1: 2.55925	Sterimol/B2: 3.54219	Sterimol/B3: 3.8408
Sterimol/B4: 6.4709	Sterimol/L: 14.2328

Surface and Volume Properties
Accessible surface: 510.242	Positive charged surface: 405.078	Negative charged surface: 105.165	Volume: 271
Hydrophobic surface: 258.13	Hydrophilic surface: 252.112

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	Acid groups: 0	Basic groups: 1
Chiral centers: 1

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:

MMs02815480
PUBCHEM-ZINC01588049