MMsINC Database Search


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MMsINC code: MMs00065129

Type: Neutral
Formula: C₈H₁₀N₄

SMILES:

[nH]1nc(N)c2c1nc(cc2C)C

InChI:

InChI=1/C8H10N4/c1-4-3-5(2)10-8-6(4)7(9)11-12-8/h3H,1-2H3,(H3,9,10,11,12)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.0168 kcal/mol

Physical Properties
Molecular Weight: 162.196 g/mol	logS: -2.46597	SlogP: 1.15694	Reactive groups: 0

Topological Properties
Globularity: 0.026141	Sterimol/B1: 2.28455	Sterimol/B2: 2.51211	Sterimol/B3: 2.52049
Sterimol/B4: 6.97681	Sterimol/L: 10.8986

Surface and Volume Properties
Accessible surface: 350.187	Positive charged surface: 233.768	Negative charged surface: 110.881	Volume: 157.125
Hydrophobic surface: 212.17	Hydrophilic surface: 138.017

Pharmacophoric Properties
Hydrogen bond donors: 4	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.