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MMsINC code: MMs00484337

Type: Ionized
Formula: C₈H₁₄N₃O₂+

SMILES:

O(C(=O)C(NC)Cc1[nH+]c[nH]c1)C

InChI:

InChI=1/C8H13N3O2/c1-9-7(8(12)13-2)3-6-4-10-5-11-6/h4-5,7,9H,3H2,1-2H3,(H,10,11)/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.6388 kcal/mol

Physical Properties
Molecular Weight: 184.219 g/mol	logS: -0.32777	SlogP: -0.86773	Reactive groups: 0

Topological Properties
Globularity: 0.0920806	Sterimol/B1: 2.44659	Sterimol/B2: 2.5009	Sterimol/B3: 3.93982
Sterimol/B4: 6.4711	Sterimol/L: 12.0012

Surface and Volume Properties
Accessible surface: 405.835	Positive charged surface: 370.327	Negative charged surface: 35.5072	Volume: 182.5
Hydrophobic surface: 250.564	Hydrophilic surface: 155.271

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 2
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:

MMs00484336
BACHEM-ZINC02567638