MMsINC Database Search


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MMsINC code: MMs03047472

Type: Neutral
Formula: C₁₂H₁₄N₄

SMILES:

[nH]1nc2NCCCCc2c1-c1ncccc1

InChI:

InChI=1/C12H14N4/c1-3-8-14-12-9(5-1)11(15-16-12)10-6-2-4-7-13-10/h2,4,6-7H,1,3,5,8H2,(H2,14,15,16)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.8841 kcal/mol

Physical Properties
Molecular Weight: 214.272 g/mol	logS: -1.62189	SlogP: 2.21987	Reactive groups: 0

Topological Properties
Globularity: 0.0585449	Sterimol/B1: 2.88379	Sterimol/B2: 3.42142	Sterimol/B3: 4.32395
Sterimol/B4: 4.4327	Sterimol/L: 12.6585

Surface and Volume Properties
Accessible surface: 417.884	Positive charged surface: 303.615	Negative charged surface: 114.269	Volume: 209.625
Hydrophobic surface: 304.539	Hydrophilic surface: 113.345

Pharmacophoric Properties
Hydrogen bond donors: 3	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.