MMsINC Database Search


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MMsINC code: MMs03405724

Type: Neutral
Formula: C₁₃H₁₂N₆

SMILES:

[nH]1c2c(nc1N\N=C(/C)\c1ncccn1)cccc2

InChI:

InChI=1/C13H12N6/c1-9(12-14-7-4-8-15-12)18-19-13-16-10-5-2-3-6-11(10)17-13/h2-8H,1H3,(H2,16,17,19)/b18-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=73.4034 kcal/mol

Physical Properties
Molecular Weight: 252.281 g/mol	logS: -3.06919	SlogP: 2.189	Reactive groups: 0

Topological Properties
Globularity: 0.0363894	Sterimol/B1: 2.18297	Sterimol/B2: 3.58614	Sterimol/B3: 3.6594
Sterimol/B4: 7.16218	Sterimol/L: 14.671

Surface and Volume Properties
Accessible surface: 500.299	Positive charged surface: 325.168	Negative charged surface: 175.131	Volume: 241.375
Hydrophobic surface: 390.272	Hydrophilic surface: 110.027

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.