MMsINC Database Search


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MMsINC code: MMs02658042

Type: Neutral
Formula: C₁₀H₁₂N₄

SMILES:

n1c(cn(N)c1N)-c1ccc(cc1)C

InChI:

InChI=1/C10H12N4/c1-7-2-4-8(5-3-7)9-6-14(12)10(11)13-9/h2-6H,12H2,1H3,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=30.837 kcal/mol

Physical Properties
Molecular Weight: 188.234 g/mol	logS: -3.16075	SlogP: 1.15452	Reactive groups: 0

Topological Properties
Globularity: 0.00908418	Sterimol/B1: 2.15958	Sterimol/B2: 2.51414	Sterimol/B3: 3.65037
Sterimol/B4: 3.77494	Sterimol/L: 13.0893

Surface and Volume Properties
Accessible surface: 407.709	Positive charged surface: 256.701	Negative charged surface: 151.007	Volume: 187.25
Hydrophobic surface: 239.429	Hydrophilic surface: 168.28

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.