MMsINC Database Search


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MMsINC code: MMs02126647

Type: Neutral
Formula: C₁₀H₈N₄

SMILES:

N=1c2c(NC=C(C#N)C=1N)cccc2

InChI:

InChI=1/C10H8N4/c11-5-7-6-13-8-3-1-2-4-9(8)14-10(7)12/h1-4,6,13H,(H2,12,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=71.1782 kcal/mol

Physical Properties
Molecular Weight: 184.202 g/mol	logS: -2.39256	SlogP: 1.50828	Reactive groups: 0

Topological Properties
Globularity: 0.0990307	Sterimol/B1: 3.1662	Sterimol/B2: 3.73682	Sterimol/B3: 3.80617
Sterimol/B4: 4.38231	Sterimol/L: 11.5104

Surface and Volume Properties
Accessible surface: 378.136	Positive charged surface: 219.233	Negative charged surface: 158.902	Volume: 176.875
Hydrophobic surface: 207.095	Hydrophilic surface: 171.041

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 2	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.