MMsINC Database Search


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MMsINC code: MMs01242019

Type: Neutral
Formula: C₁₀H₉N₃O

SMILES:

O=C(NN)c1nc2c(cc1)cccc2

InChI:

InChI=1/C10H9N3O/c11-13-10(14)9-6-5-7-3-1-2-4-8(7)12-9/h1-6H,11H2,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=74.1667 kcal/mol

Physical Properties
Molecular Weight: 187.202 g/mol	logS: -2.35839	SlogP: 0.8383	Reactive groups: 0

Topological Properties
Globularity: 0.00256557	Sterimol/B1: 2.097	Sterimol/B2: 2.18955	Sterimol/B3: 3.71803
Sterimol/B4: 4.79801	Sterimol/L: 12.8469

Surface and Volume Properties
Accessible surface: 381.737	Positive charged surface: 214.329	Negative charged surface: 161.872	Volume: 176.25
Hydrophobic surface: 230.377	Hydrophilic surface: 151.36

Pharmacophoric Properties
Hydrogen bond donors: 2	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.