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MMsINC code: MMs03020278

Type: Ionized
Formula: C₁₁H₁₆N₃O₃+

SMILES:

Oc1ccc(cc1C[NH2+]C(C(=O)[O-])C)C(=[NH2+])N

InChI:

InChI=1/C11H15N3O3/c1-6(11(16)17)14-5-8-4-7(10(12)13)2-3-9(8)15/h2-4,6,14-15H,5H2,1H3,(H3,12,13)(H,16,17)/p+1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=16.7505 kcal/mol

Physical Properties
Molecular Weight: 238.267 g/mol	logS: -1.75103	SlogP: -3.6752	Reactive groups: 0

Topological Properties
Globularity: 0.0795002	Sterimol/B1: 3.12984	Sterimol/B2: 3.99806	Sterimol/B3: 4.407
Sterimol/B4: 4.50478	Sterimol/L: 13.8607

Surface and Volume Properties
Accessible surface: 463.74	Positive charged surface: 311.272	Negative charged surface: 152.469	Volume: 226.375
Hydrophobic surface: 196.787	Hydrophilic surface: 266.953

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 1	Acid groups: 2	Basic groups: 3
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:

MMs03020277
PUBCHEM-ZINC03606124