MMsINC Database Search


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MMsINC code: MMs01242867

Type: Neutral
Formula: C₇H₈N₄

SMILES:

[nH]1nc2cc(N)c(N)cc2c1

InChI:

InChI=1/C7H8N4/c8-5-1-4-3-10-11-7(4)2-6(5)9/h1-3H,8-9H2,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=63.4603 kcal/mol

Physical Properties
Molecular Weight: 148.169 g/mol	logS: -1.10936	SlogP: 0.7273	Reactive groups: 0

Topological Properties
Globularity: 2.36789e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09813	Sterimol/B3: 2.5615
Sterimol/B4: 5.37115	Sterimol/L: 10.1696

Surface and Volume Properties
Accessible surface: 318.844	Positive charged surface: 202.526	Negative charged surface: 110.231	Volume: 138.75
Hydrophobic surface: 113.122	Hydrophilic surface: 205.722

Pharmacophoric Properties
Hydrogen bond donors: 4	Hydrogen bond acceptors: 2	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.