MMsINC Database Search


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MMsINC code: MMs03249053

Type: Neutral
Formula: C₁₂H₁₂N₄

SMILES:

n1c(cc(nc1N=Nc1ccccc1)C)C

InChI:

InChI=1/C12H12N4/c1-9-8-10(2)14-12(13-9)16-15-11-6-4-3-5-7-11/h3-8H,1-2H3/b16-15+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.0966 kcal/mol

Physical Properties
Molecular Weight: 212.256 g/mol	logS: -3.40906	SlogP: 3.50884	Reactive groups: 0

Topological Properties
Globularity: 0.00827256	Sterimol/B1: 2.11166	Sterimol/B2: 2.51212	Sterimol/B3: 2.51412
Sterimol/B4: 7.2726	Sterimol/L: 14.3075

Surface and Volume Properties
Accessible surface: 462.001	Positive charged surface: 274.637	Negative charged surface: 187.364	Volume: 214.125
Hydrophobic surface: 427.121	Hydrophilic surface: 34.88

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.