MMsINC Database Search


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MMsINC code: MMs01290386

Type: Neutral
Formula: C₁₀H₁₀N₄

SMILES:

n12CCCc1nnc2-c1cccnc1

InChI:

InChI=1/C10H10N4/c1-3-8(7-11-5-1)10-13-12-9-4-2-6-14(9)10/h1,3,5,7H,2,4,6H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.8658 kcal/mol

Physical Properties
Molecular Weight: 186.218 g/mol	logS: -1.52237	SlogP: 1.55267	Reactive groups: 0

Topological Properties
Globularity: 0.0289931	Sterimol/B1: 2.69111	Sterimol/B2: 2.77618	Sterimol/B3: 3.73273
Sterimol/B4: 3.96345	Sterimol/L: 11.9115

Surface and Volume Properties
Accessible surface: 373.87	Positive charged surface: 266.139	Negative charged surface: 107.731	Volume: 179.625
Hydrophobic surface: 313.479	Hydrophilic surface: 60.391

Pharmacophoric Properties
Hydrogen bond donors: 0	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.