MMsINC Database Search


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MMsINC code: MMs02353248

Type: Neutral
Formula: C₉H₁₃N₃O

SMILES:

OCc1ccccc1N=NN(C)C

InChI:

InChI=1/C9H13N3O/c1-12(2)11-10-9-6-4-3-5-8(9)7-13/h3-6,13H,7H2,1-2H3/b11-10+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=41.9378 kcal/mol

Physical Properties
Molecular Weight: 179.223 g/mol	logS: -0.99771	SlogP: 2.0056	Reactive groups: 0

Topological Properties
Globularity: 0.0221808	Sterimol/B1: 2.51385	Sterimol/B2: 2.51943	Sterimol/B3: 3.44045
Sterimol/B4: 6.26873	Sterimol/L: 12.0831

Surface and Volume Properties
Accessible surface: 409.876	Positive charged surface: 307.391	Negative charged surface: 102.486	Volume: 185.875
Hydrophobic surface: 352.899	Hydrophilic surface: 56.977

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.