MMsINC Database Search


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MMsINC code: MMs02536019

Type: Neutral
Formula: C₉H₁₁N₃O₂

SMILES:

O=C(NCc1ncccc1)\C(=N/O)\C

InChI:

InChI=1/C9H11N3O2/c1-7(12-14)9(13)11-6-8-4-2-3-5-10-8/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)=51.6279 kcal/mol

Physical Properties
Molecular Weight: 193.206 g/mol	logS: -0.57972	SlogP: 0.8143	Reactive groups: 0

Topological Properties
Globularity: 0.0831868	Sterimol/B1: 3.39411	Sterimol/B2: 3.51472	Sterimol/B3: 3.62507
Sterimol/B4: 4.8888	Sterimol/L: 13.1204

Surface and Volume Properties
Accessible surface: 414.788	Positive charged surface: 271.315	Negative charged surface: 143.473	Volume: 184.25
Hydrophobic surface: 273.633	Hydrophilic surface: 141.155

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.