MMsINC Database Search


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MMsINC code: MMs02092410

Type: Neutral
Formula: C₉H₇N₃O

SMILES:

O=C(N)\C(=C/c1ccncc1)\C#N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=47.7987 kcal/mol

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

Topological Properties
Globularity: 0.0814303	Sterimol/B1: 2.097	Sterimol/B2: 3.16262	Sterimol/B3: 3.3866
Sterimol/B4: 4.6002	Sterimol/L: 11.2329

Surface and Volume Properties
Accessible surface: 354.697	Positive charged surface: 228.544	Negative charged surface: 126.154	Volume: 161.625
Hydrophobic surface: 185.114	Hydrophilic surface: 169.583

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.