MMsINC Database Search


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MMsINC code: MMs03226218

Type: Neutral
Formula: C₉H₁₃N₃O

SMILES:

O=Nc1c(NC(C)C)cccc1N

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=78.1845 kcal/mol

Physical Properties
Molecular Weight: 179.223 g/mol	logS: -2.01358	SlogP: 2.487	Reactive groups: 0

Topological Properties
Globularity: 0.0739885	Sterimol/B1: 2.20398	Sterimol/B2: 3.81532	Sterimol/B3: 4.30045
Sterimol/B4: 5.24632	Sterimol/L: 11.8234

Surface and Volume Properties
Accessible surface: 381.469	Positive charged surface: 233.97	Negative charged surface: 147.499	Volume: 179.375
Hydrophobic surface: 271.209	Hydrophilic surface: 110.26

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