MMsINC Database Search


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MMsINC code: MMs00581397

Type: Neutral
Formula: C₁₀H₇N₃O

SMILES:

O=C1N=CNc2[nH]c3c(c12)cccc3

InChI:

InChI=1/C10H7N3O/c14-10-8-6-3-1-2-4-7(6)13-9(8)11-5-12-10/h1-5H,(H2,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=33.5225 kcal/mol

Physical Properties
Molecular Weight: 185.186 g/mol	logS: -2.68889	SlogP: 1.7619	Reactive groups: 0

Topological Properties
Globularity: 1.13834e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09864	Sterimol/B3: 3.57072
Sterimol/B4: 4.8469	Sterimol/L: 11.8443

Surface and Volume Properties
Accessible surface: 357.458	Positive charged surface: 199.238	Negative charged surface: 152.376	Volume: 167.75
Hydrophobic surface: 213.52	Hydrophilic surface: 143.938

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.