MMsINC Database Search


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MMsINC code: MMs00344613

Type: Ionized
Formula: C₁₀H₁₈N₃O₂+

SMILES:

O=C1NC(=O)CC1N1CC[NH+](CC1)CC

InChI:

InChI=1/C10H17N3O2/c1-2-12-3-5-13(6-4-12)8-7-9(14)11-10(8)15/h8H,2-7H2,1H3,(H,11,14,15)/p+1/t8-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5817 kcal/mol

Physical Properties
Molecular Weight: 212.273 g/mol	logS: -0.42862	SlogP: -2.3781	Reactive groups: 0

Topological Properties
Globularity: 0.125256	Sterimol/B1: 2.46529	Sterimol/B2: 3.63263	Sterimol/B3: 3.6925
Sterimol/B4: 5.15545	Sterimol/L: 13.292

Surface and Volume Properties
Accessible surface: 416.895	Positive charged surface: 315.847	Negative charged surface: 101.048	Volume: 210
Hydrophobic surface: 250.263	Hydrophilic surface: 166.632

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 3	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

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Parent related molecule:

MMs00344612
ASINEX-ZINC04502936