MMsINC Database Search


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MMsINC code: MMs02706691

Type: Neutral
Formula: C₁₅H₁₄N₆

SMILES:

[nH]1ncnc1NCc1ccc(\N=C\c2cccnc2)cc1

InChI:

InChI=1/C15H14N6/c1-2-13(8-16-7-1)10-17-14-5-3-12(4-6-14)9-18-15-19-11-20-21-15/h1-8,10-11H,9H2,(H2,18,19,20,21)/b17-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.8983 kcal/mol

Physical Properties
Molecular Weight: 278.319 g/mol	logS: -2.81608	SlogP: 2.8288	Reactive groups: 0

Topological Properties
Globularity: 0.0279589	Sterimol/B1: 2.77309	Sterimol/B2: 3.11124	Sterimol/B3: 3.19504
Sterimol/B4: 4.46353	Sterimol/L: 19.5192

Surface and Volume Properties
Accessible surface: 540.891	Positive charged surface: 376.443	Negative charged surface: 164.448	Volume: 269.875
Hydrophobic surface: 362.899	Hydrophilic surface: 177.992

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 5	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.