MMsINC Database Search


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MMsINC code: MMs03215993

Type: Neutral
Formula: C₁₂H₁₂N₄

SMILES:

n1c2cc(c3ncccc3c2n(C)c1N)C

InChI:

InChI=1/C12H12N4/c1-7-6-9-11(16(2)12(13)15-9)8-4-3-5-14-10(7)8/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)=46.8983 kcal/mol

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

Topological Properties
Globularity: 0.0162062	Sterimol/B1: 2.10537	Sterimol/B2: 2.5131	Sterimol/B3: 2.71406
Sterimol/B4: 7.32733	Sterimol/L: 11.4029

Surface and Volume Properties
Accessible surface: 409.004	Positive charged surface: 288.084	Negative charged surface: 115.61	Volume: 204.75
Hydrophobic surface: 296.427	Hydrophilic surface: 112.577

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.