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MMsINC code: MMs03265375

Type: Ionized
Formula: C₇H₁₂N₃O+

SMILES:

O=C(C([NH3+])Cc1nc[nH]c1)C

InChI:

InChI=1/C7H11N3O/c1-5(11)7(8)2-6-3-9-4-10-6/h3-4,7H,2,8H2,1H3,(H,9,10)/p+1/t7-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-1.80784 kcal/mol

Physical Properties
Molecular Weight: 154.193 g/mol	logS: -0.18273	SlogP: -0.84833	Reactive groups: 0

Topological Properties
Globularity: 0.0656601	Sterimol/B1: 2.56758	Sterimol/B2: 3.04252	Sterimol/B3: 3.3243
Sterimol/B4: 4.67136	Sterimol/L: 11.4948

Surface and Volume Properties
Accessible surface: 352.35	Positive charged surface: 270.647	Negative charged surface: 81.7035	Volume: 153.625
Hydrophobic surface: 208.972	Hydrophilic surface: 143.378

Pharmacophoric Properties
Hydrogen bond donors: 2	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:

MMs03265374
PUBCHEM-ZINC05423736