MMsINC Database Search


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MMsINC code: MMs00077608

Type: Neutral
Formula: C₁₂H₁₂N₄

SMILES:

[nH]1c2c(ncnc2N(C)C)c2c1cccc2

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=69.3909 kcal/mol

Physical Properties
Molecular Weight: 212.256 g/mol	logS: -2.63179	SlogP: 2.1771	Reactive groups: 0

Topological Properties
Globularity: 0.0270142	Sterimol/B1: 2.29635	Sterimol/B2: 3.49648	Sterimol/B3: 4.00723
Sterimol/B4: 5.23335	Sterimol/L: 12.9403

Surface and Volume Properties
Accessible surface: 414.286	Positive charged surface: 300.404	Negative charged surface: 108.297	Volume: 208
Hydrophobic surface: 335.619	Hydrophilic surface: 78.667

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.