MMsINC Database Search


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MMsINC code: MMs03264007

Type: Neutral
Formula: C₈H₁₃N₆+

SMILES:

[NH2+]=C(N\C(=N/c1ccc(N)cc1)\N)N

InChI:

InChI=1/C8H12N6/c9-5-1-3-6(4-2-5)13-8(12)14-7(10)11/h1-4H,9H2,(H6,10,11,12,13,14)/p+1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=-79.9271 kcal/mol

Physical Properties
Molecular Weight: 193.234 g/mol	logS: -1.86072	SlogP: -2.1216	Reactive groups: 0

Topological Properties
Globularity: 0.191506	Sterimol/B1: 2.68933	Sterimol/B2: 2.96384	Sterimol/B3: 4.33527
Sterimol/B4: 5.61341	Sterimol/L: 11.6372

Surface and Volume Properties
Accessible surface: 399.873	Positive charged surface: 306.038	Negative charged surface: 93.8348	Volume: 190.5
Hydrophobic surface: 134.174	Hydrophilic surface: 265.699

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	Acid groups: 0	Basic groups: 3
Chiral centers: 0

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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Ions/Tautomers related molecules: no related molecules available.