MMsINC Database Search


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MMsINC code: MMs03260691

Type: Neutral
Formula: C₈H₁₁N₅

SMILES:

n1cc(ccc1)/C(=N/N=C(N)N)/C

InChI:

InChI=1/C8H11N5/c1-6(12-13-8(9)10)7-3-2-4-11-5-7/h2-5H,1H3,(H4,9,10,13)/b12-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=27.7361 kcal/mol

Physical Properties
Molecular Weight: 177.211 g/mol	logS: -0.96624	SlogP: 0.079	Reactive groups: 0

Topological Properties
Globularity: 0.044155	Sterimol/B1: 2.05327	Sterimol/B2: 2.45848	Sterimol/B3: 2.87674
Sterimol/B4: 7.22114	Sterimol/L: 11.2882

Surface and Volume Properties
Accessible surface: 383.192	Positive charged surface: 286.099	Negative charged surface: 97.093	Volume: 172.875
Hydrophobic surface: 216.634	Hydrophilic surface: 166.558

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
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.