MMsINC Database Search


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MMsINC code: MMs02117854

Type: Neutral
Formula: C₁₀H₉N₃O₂

SMILES:

o1cncc1-c1ccc(cc1)/C(=N/O)/N

InChI:

InChI=1/C10H9N3O2/c11-10(13-14)8-3-1-7(2-4-8)9-5-12-6-15-9/h1-6,14H,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=65.4254 kcal/mol

Physical Properties
Molecular Weight: 203.201 g/mol	logS: -2.66193	SlogP: 1.4361	Reactive groups: 0

Topological Properties
Globularity: 0.0155736	Sterimol/B1: 2.11228	Sterimol/B2: 2.75587	Sterimol/B3: 2.98589
Sterimol/B4: 4.82374	Sterimol/L: 13.0606

Surface and Volume Properties
Accessible surface: 396.859	Positive charged surface: 269.176	Negative charged surface: 127.684	Volume: 184.625
Hydrophobic surface: 190.369	Hydrophilic surface: 206.49

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.