MMsINC Database Search


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MMsINC code: MMs01303207

Type: Neutral
Formula: C₁₄H₁₂N₆

SMILES:

n12c(nnc1)-c1c(n(nc1)-c1ccccc1)N=C2CC

InChI:

InChI=1/C14H12N6/c1-2-12-17-13-11(14-18-15-9-19(12)14)8-16-20(13)10-6-4-3-5-7-10/h3-9H,2H2,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=91.0528 kcal/mol

Physical Properties
Molecular Weight: 264.292 g/mol	logS: -3.89779	SlogP: 2.4325	Reactive groups: 0

Topological Properties
Globularity: 0.0351219	Sterimol/B1: 2.39026	Sterimol/B2: 2.51352	Sterimol/B3: 3.05891
Sterimol/B4: 8.57879	Sterimol/L: 13.4091

Surface and Volume Properties
Accessible surface: 471.017	Positive charged surface: 281.891	Negative charged surface: 189.126	Volume: 249
Hydrophobic surface: 378.458	Hydrophilic surface: 92.559

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 4	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.