MMsINC Database Search


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MMsINC code: MMs02099201

Type: Neutral
Formula: C₁₂H₁₀N₆

SMILES:

n1c(ccnc1N)-c1ccc(-n2ncnc2)cc1

InChI:

InChI=1/C12H10N6/c13-12-15-6-5-11(17-12)9-1-3-10(4-2-9)18-8-14-7-16-18/h1-8H,(H2,13,15,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=32.6112 kcal/mol

Physical Properties
Molecular Weight: 238.254 g/mol	logS: -3.32191	SlogP: 1.3065	Reactive groups: 0

Topological Properties
Globularity: 2.28946e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.10002	Sterimol/B3: 2.95134
Sterimol/B4: 5.12059	Sterimol/L: 15.0948

Surface and Volume Properties
Accessible surface: 442.958	Positive charged surface: 289.011	Negative charged surface: 148.412	Volume: 222.625
Hydrophobic surface: 262.684	Hydrophilic surface: 180.274

Pharmacophoric Properties
Hydrogen bond donors: 1	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.