MMsINC Database Search


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MMsINC code: MMs00572048

Type: Neutral
Formula: C₁₂H₁₀N₆

SMILES:

n1n(nnc1-c1ccncc1)Cc1ccncc1

InChI:

InChI=1/C12H10N6/c1-5-13-6-2-10(1)9-18-16-12(15-17-18)11-3-7-14-8-4-11/h1-8H,9H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.3384 kcal/mol

Physical Properties
Molecular Weight: 238.254 g/mol	logS: -1.16675	SlogP: 1.4448	Reactive groups: 0

Topological Properties
Globularity: 0.0859154	Sterimol/B1: 3.06934	Sterimol/B2: 3.12303	Sterimol/B3: 4.11675
Sterimol/B4: 5.22471	Sterimol/L: 13.7403

Surface and Volume Properties
Accessible surface: 454.417	Positive charged surface: 315.453	Negative charged surface: 138.965	Volume: 221.625
Hydrophobic surface: 353.355	Hydrophilic surface: 101.062

Pharmacophoric Properties
Hydrogen bond donors: 0	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.