MMsINC Database Search


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MMsINC code: MMs02100166

Type: Neutral
Formula: C₉H₁₃N₃O

SMILES:

O=C(Nc1nc(cc(c1)C)C)NC

InChI:

InChI=1/C9H13N3O/c1-6-4-7(2)11-8(5-6)12-9(13)10-3/h4-5H,1-3H3,(H2,10,11,12,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=4.2527 kcal/mol

Physical Properties
Molecular Weight: 179.223 g/mol	logS: -1.26862	SlogP: 1.44974	Reactive groups: 0

Topological Properties
Globularity: 0.0205088	Sterimol/B1: 2.42046	Sterimol/B2: 2.52298	Sterimol/B3: 2.59329
Sterimol/B4: 6.50876	Sterimol/L: 13.0729

Surface and Volume Properties
Accessible surface: 408.81	Positive charged surface: 303.13	Negative charged surface: 105.68	Volume: 182.5
Hydrophobic surface: 321.262	Hydrophilic surface: 87.548

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.