MMsINC Database Search


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MMsINC code: MMs00086078

Type: Ionized
Formula: C₁₂H₁₉N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CC)N1CC[NH2+]CC1)C

InChI:

InChI=1/C12H18N6O2/c1-3-18-8-9(16(2)12(20)15-10(8)19)14-11(18)17-6-4-13-5-7-17/h13H,3-7H2,1-2H3,(H,15,19,20)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=5.45772 kcal/mol

Physical Properties
Molecular Weight: 279.324 g/mol	logS: -1.54207	SlogP: -1.1476	Reactive groups: 0

Topological Properties
Globularity: 0.106066	Sterimol/B1: 2.15593	Sterimol/B2: 2.4358	Sterimol/B3: 4.72546
Sterimol/B4: 7.1233	Sterimol/L: 13.6781

Surface and Volume Properties
Accessible surface: 484.367	Positive charged surface: 398.206	Negative charged surface: 86.1608	Volume: 259.5
Hydrophobic surface: 258.924	Hydrophilic surface: 225.443

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:

MMs00086077
ASINEX-ZINC00180655