MMsINC Database Search


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MMsINC code: MMs00263768

Type: Ionized
Formula: C₁₃H₂₃N₆O₂+

SMILES:

O=C1NC(=O)N(c2nc(n(c12)CCC(C)C)NCC[NH3+])C

InChI:

InChI=1/C13H22N6O2/c1-8(2)4-7-19-9-10(16-12(19)15-6-5-14)18(3)13(21)17-11(9)20/h8H,4-7,14H2,1-3H3,(H,15,16)(H,17,20,21)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-25.529 kcal/mol

Physical Properties
Molecular Weight: 295.367 g/mol	logS: -2.41891	SlogP: 0.149	Reactive groups: 0

Topological Properties
Globularity: 0.0813605	Sterimol/B1: 2.47174	Sterimol/B2: 4.21096	Sterimol/B3: 5.95229
Sterimol/B4: 7.68394	Sterimol/L: 12.7376

Surface and Volume Properties
Accessible surface: 560.258	Positive charged surface: 456.807	Negative charged surface: 103.45	Volume: 288.5
Hydrophobic surface: 296.377	Hydrophilic surface: 263.881

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs00263767
ASINEX-ZINC02097647