MMsINC Database Search


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MMsINC code: MMs03828253

Type: Neutral
Formula: C₁₂H₁₀N₄

SMILES:

n1ccccc1-n1nc(c2cccnc12)C

InChI:

InChI=1/C12H10N4/c1-9-10-5-4-8-14-12(10)16(15-9)11-6-2-3-7-13-11/h2-8H,1H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=77.7895 kcal/mol

Physical Properties
Molecular Weight: 210.24 g/mol	logS: -2.7309	SlogP: 2.12392	Reactive groups: 0

Topological Properties
Globularity: 0.0193069	Sterimol/B1: 2.40018	Sterimol/B2: 2.52783	Sterimol/B3: 2.66346
Sterimol/B4: 7.77704	Sterimol/L: 12.4437

Surface and Volume Properties
Accessible surface: 425.718	Positive charged surface: 281.292	Negative charged surface: 139.025	Volume: 205.75
Hydrophobic surface: 391.513	Hydrophilic surface: 34.205

Pharmacophoric Properties
Hydrogen bond donors: 0	Hydrogen bond acceptors: 3	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.