MMsINC Database Search


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MMsINC code: MMs02252031

Type: Tautomer
Formula: C₉H₁₃N₃+2

SMILES:

[NH2+]1CC=[NH+]C1c1ccc(N)cc1

InChI:

InChI=1/C9H11N3/c10-8-3-1-7(2-4-8)9-11-5-6-12-9/h1-5,9,12H,6,10H2/p+2/t9-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2285 kcal/mol

Physical Properties
Molecular Weight: 163.224 g/mol	logS: -0.95437	SlogP: -1.9087	Reactive groups: 0

Topological Properties
Globularity: 0.104085	Sterimol/B1: 2.53616	Sterimol/B2: 3.11813	Sterimol/B3: 3.46933
Sterimol/B4: 5.17368	Sterimol/L: 11.9135

Surface and Volume Properties
Accessible surface: 374.63	Positive charged surface: 298.759	Negative charged surface: 75.8705	Volume: 171
Hydrophobic surface: 217.856	Hydrophilic surface: 156.774

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 0	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

search links for this molecule:

Parent related molecule:

MMs02252030
NCID-ZINC01598500