MMsINC Database Search


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MMsINC code: MMs00829676

Type: Neutral
Formula: C₁₀H₉N₃O

SMILES:

O=C1N=C(NC(=C1)c1ccccc1)N

InChI:

InChI=1/C10H9N3O/c11-10-12-8(6-9(14)13-10)7-4-2-1-3-5-7/h1-6H,(H3,11,12,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=11.4356 kcal/mol

Physical Properties
Molecular Weight: 187.202 g/mol	logS: -2.68051	SlogP: 0.472	Reactive groups: 0

Topological Properties
Globularity: 8.18125e-07	Sterimol/B1: 2.097	Sterimol/B2: 2.09853	Sterimol/B3: 3.55334
Sterimol/B4: 5.19293	Sterimol/L: 12.1084

Surface and Volume Properties
Accessible surface: 370.524	Positive charged surface: 202.182	Negative charged surface: 168.342	Volume: 175.125
Hydrophobic surface: 213.836	Hydrophilic surface: 156.688

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.