MMsINC Database Search


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MMsINC code: MMs01316162

Type: Neutral
Formula: C₁₂H₁₄N₄

SMILES:

n12CCCCCc1nnc2-c1cccnc1

InChI:

InChI=1/C12H14N4/c1-2-6-11-14-15-12(16(11)8-3-1)10-5-4-7-13-9-10/h4-5,7,9H,1-3,6,8H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.8986 kcal/mol

Physical Properties
Molecular Weight: 214.272 g/mol	logS: -1.92591	SlogP: 2.33287	Reactive groups: 0

Topological Properties
Globularity: 0.0602947	Sterimol/B1: 2.53107	Sterimol/B2: 2.86275	Sterimol/B3: 3.42204
Sterimol/B4: 5.72336	Sterimol/L: 12.8973

Surface and Volume Properties
Accessible surface: 406.339	Positive charged surface: 290.772	Negative charged surface: 115.567	Volume: 211.5
Hydrophobic surface: 347.569	Hydrophilic surface: 58.77

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.