MMsINC Database Search


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MMsINC code: MMs00345864

Type: Neutral
Formula: C₁₃H₁₂N₆

SMILES:

n12ncnc1NC(N)=C(C#N)C2c1ccc(cc1)C

InChI:

InChI=1/C13H12N6/c1-8-2-4-9(5-3-8)11-10(6-14)12(15)18-13-16-7-17-19(11)13/h2-5,7,11H,15H2,1H3,(H,16,17,18)/t11-/m0/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=42.4723 kcal/mol

Physical Properties
Molecular Weight: 252.281 g/mol	logS: -3.3719	SlogP: 1.3908	Reactive groups: 0

Topological Properties
Globularity: 0.197999	Sterimol/B1: 2.94406	Sterimol/B2: 4.8641	Sterimol/B3: 5.2161
Sterimol/B4: 6.0054	Sterimol/L: 11.8545

Surface and Volume Properties
Accessible surface: 464.169	Positive charged surface: 283.905	Negative charged surface: 180.263	Volume: 236.5
Hydrophobic surface: 233.609	Hydrophilic surface: 230.56

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.