MMsINC Database Search


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MMsINC code: MMs00352563

Type: Neutral
Formula: C₉H₁₁N₃O₂

SMILES:

O=C(NCc1cccnc1)\C(=N/O)\C

InChI:

InChI=1/C9H11N3O2/c1-7(12-14)9(13)11-6-8-3-2-4-10-5-8/h2-5,14H,6H2,1H3,(H,11,13)/b12-7+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=46.1097 kcal/mol

Physical Properties
Molecular Weight: 193.206 g/mol	logS: -0.4268	SlogP: 0.8143	Reactive groups: 0

Topological Properties
Globularity: 0.0867748	Sterimol/B1: 3.38659	Sterimol/B2: 3.40925	Sterimol/B3: 3.81074
Sterimol/B4: 4.91679	Sterimol/L: 13.0959

Surface and Volume Properties
Accessible surface: 409.563	Positive charged surface: 280.368	Negative charged surface: 129.195	Volume: 183.25
Hydrophobic surface: 264.881	Hydrophilic surface: 144.682

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 4	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.