MMsINC Database Search


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MMsINC code: MMs02610697

Type: Neutral
Formula: C₁₄H₁₂N₆

SMILES:

n1c(cc(nc1C)Nc1ncccn1)-c1ccncc1

InChI:

InChI=1/C14H12N6/c1-10-18-12(11-3-7-15-8-4-11)9-13(19-10)20-14-16-5-2-6-17-14/h2-9H,1H3,(H,16,17,18,19,20)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=28.8851 kcal/mol

Physical Properties
Molecular Weight: 264.292 g/mol	logS: -2.85325	SlogP: 2.38062	Reactive groups: 0

Topological Properties
Globularity: 0.00403178	Sterimol/B1: 2.05694	Sterimol/B2: 2.23007	Sterimol/B3: 2.51016
Sterimol/B4: 7.54246	Sterimol/L: 15.7333

Surface and Volume Properties
Accessible surface: 489.67	Positive charged surface: 356.875	Negative charged surface: 127.204	Volume: 247.625
Hydrophobic surface: 388.629	Hydrophilic surface: 101.041

Pharmacophoric Properties
Hydrogen bond donors: 1	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.