MMsINC Database Search


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MMsINC code: MMs02628703

Type: Neutral
Formula: C₁₀H₁₀N₄

SMILES:

n1c(N)c(cnc1N)-c1ccccc1

InChI:

InChI=1/C10H10N4/c11-9-8(6-13-10(12)14-9)7-4-2-1-3-5-7/h1-6H,(H4,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.1331 kcal/mol

Physical Properties
Molecular Weight: 186.218 g/mol	logS: -3.06888	SlogP: 1.308	Reactive groups: 0

Topological Properties
Globularity: 0.0515596	Sterimol/B1: 2.7113	Sterimol/B2: 2.75992	Sterimol/B3: 3.57041
Sterimol/B4: 4.28317	Sterimol/L: 12.8289

Surface and Volume Properties
Accessible surface: 384.82	Positive charged surface: 253.593	Negative charged surface: 127.254	Volume: 178.875
Hydrophobic surface: 215.439	Hydrophilic surface: 169.381

Pharmacophoric Properties
Hydrogen bond donors: 2	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.