MMsINC Database Search


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MMsINC code: MMs03842597

Type: Ionized
Formula: C₇H₁₂N₃O₂+

SMILES:

O=C([O-])C([NH3+])CCc1[nH+]c[nH]c1

InChI:

InChI=1/C7H11N3O2/c8-6(7(11)12)2-1-5-3-9-4-10-5/h3-4,6H,1-2,8H2,(H,9,10)(H,11,12)/p+1/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=19.0864 kcal/mol

Physical Properties
Molecular Weight: 170.192 g/mol	logS: -0.27769	SlogP: -2.87823	Reactive groups: 0

Topological Properties
Globularity: 0.0964653	Sterimol/B1: 2.21315	Sterimol/B2: 2.68596	Sterimol/B3: 3.57888
Sterimol/B4: 5.18077	Sterimol/L: 11.6228

Surface and Volume Properties
Accessible surface: 368.329	Positive charged surface: 298.846	Negative charged surface: 69.4835	Volume: 161.25
Hydrophobic surface: 118.617	Hydrophilic surface: 249.712

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs03842596
PUBCHEM-ZINC06694500