MMsINC Database Search


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MMsINC code: MMs00078365

Type: Neutral
Formula: C₉H₇N₃O

SMILES:

O=C(N)\C(=C\c1cccnc1)\C#N

InChI:

InChI=1/C9H7N3O/c10-5-8(9(11)13)4-7-2-1-3-12-6-7/h1-4,6H,(H2,11,13)/b8-4+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.9473 kcal/mol

Physical Properties
Molecular Weight: 173.175 g/mol	logS: -1.27164	SlogP: 0.473884	Reactive groups: 1

Topological Properties
Globularity: 0.0217355	Sterimol/B1: 2.178	Sterimol/B2: 3.10325	Sterimol/B3: 3.137
Sterimol/B4: 5.07598	Sterimol/L: 12.1795

Surface and Volume Properties
Accessible surface: 357.94	Positive charged surface: 221.997	Negative charged surface: 135.942	Volume: 162.875
Hydrophobic surface: 182.295	Hydrophilic surface: 175.645

Pharmacophoric Properties
Hydrogen bond donors: 1	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.