MMsINC Database Search


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MMsINC code: MMs00102869

Type: Ionized
Formula: C₁₃H₂₁N₆O₂+

SMILES:

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

InChI:

InChI=1/C13H20N6O2/c1-8(2)19-9-10(17(3)13(21)16-11(9)20)15-12(19)18-6-4-14-5-7-18/h8,14H,4-7H2,1-3H3,(H,16,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.2357 kcal/mol

Physical Properties
Molecular Weight: 293.351 g/mol	logS: -1.86928	SlogP: -0.7575	Reactive groups: 0

Topological Properties
Globularity: 0.121298	Sterimol/B1: 2.30522	Sterimol/B2: 2.65836	Sterimol/B3: 4.7996
Sterimol/B4: 7.84125	Sterimol/L: 13.7193

Surface and Volume Properties
Accessible surface: 506.66	Positive charged surface: 413.592	Negative charged surface: 93.0682	Volume: 279.25
Hydrophobic surface: 280.403	Hydrophilic surface: 226.257

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

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Parent related molecule:

MMs00102868
ASINEX-ZINC00265496