MMsINC Database Search


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MMsINC code: MMs03204005

Type: Neutral
Formula: C₁₂H₁₂N₄

SMILES:

n1c2c3cc(cnc3ccc2n(C)c1N)C

InChI:

InChI=1/C12H12N4/c1-7-5-8-9(14-6-7)3-4-10-11(8)15-12(13)16(10)2/h3-6H,1-2H3,(H2,13,15)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=37.0104 kcal/mol

Physical Properties
Molecular Weight: 212.256 g/mol	logS: -2.77022	SlogP: 2.37132	Reactive groups: 0

Topological Properties
Globularity: 0.0113963	Sterimol/B1: 2.10293	Sterimol/B2: 2.51198	Sterimol/B3: 3.37738
Sterimol/B4: 6.22319	Sterimol/L: 12.9518

Surface and Volume Properties
Accessible surface: 420.05	Positive charged surface: 294.662	Negative charged surface: 119.796	Volume: 208.625
Hydrophobic surface: 303.444	Hydrophilic surface: 116.606

Pharmacophoric Properties
Hydrogen bond donors: 1	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.