MMsINC Database Search


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MMsINC code: MMs03204825

Type: Neutral
Formula: C₁₀H₉N₃O

SMILES:

O=CNc1ccc(cc1)-c1[nH]cnc1

InChI:

InChI=1/C10H9N3O/c14-7-13-9-3-1-8(2-4-9)10-5-11-6-12-10/h1-7H,(H,11,12)(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=40.4702 kcal/mol

Physical Properties
Molecular Weight: 187.202 g/mol	logS: -2.48265	SlogP: 1.645	Reactive groups: 0

Topological Properties
Globularity: 0.00927059	Sterimol/B1: 2.14515	Sterimol/B2: 2.71943	Sterimol/B3: 2.87497
Sterimol/B4: 5.03456	Sterimol/L: 13.5674

Surface and Volume Properties
Accessible surface: 379.573	Positive charged surface: 260.054	Negative charged surface: 119.519	Volume: 177.625
Hydrophobic surface: 251.796	Hydrophilic surface: 127.777

Pharmacophoric Properties
Hydrogen bond donors: 3	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.