MMsINC Database Search


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MMsINC code: MMs00521541

Type: Neutral
Formula: C₁₀H₇N₃

SMILES:

n1c2c(ccc1)c(C#N)c(N)cc2

InChI:

InChI=1/C10H7N3/c11-6-8-7-2-1-5-13-10(7)4-3-9(8)12/h1-5H,12H2

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.147 kcal/mol

Physical Properties
Molecular Weight: 169.187 g/mol	logS: -2.04523	SlogP: 1.68868	Reactive groups: 0

Topological Properties
Globularity: 2.46947e-07	Sterimol/B1: 2.09729	Sterimol/B2: 2.09778	Sterimol/B3: 4.54278
Sterimol/B4: 5.22341	Sterimol/L: 10.7761

Surface and Volume Properties
Accessible surface: 351.99	Positive charged surface: 203.765	Negative charged surface: 142.689	Volume: 166.5
Hydrophobic surface: 211.461	Hydrophilic surface: 140.529

Pharmacophoric Properties
Hydrogen bond donors: 1	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.