MMsINC Database Search


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MMsINC code: MMs02028258

Type: Neutral
Formula: C₇H₁₀N₂O

SMILES:

OCc1cccnc1NC

InChI:

InChI=1/C7H10N2O/c1-8-7-6(5-10)3-2-4-9-7/h2-4,10H,5H2,1H3,(H,8,9)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=20.4065 kcal/mol

Physical Properties
Molecular Weight: 138.17 g/mol	logS: -0.00548	SlogP: 0.882	Reactive groups: 0

Topological Properties
Globularity: 0.0383912	Sterimol/B1: 2.37489	Sterimol/B2: 2.37536	Sterimol/B3: 3.52792
Sterimol/B4: 5.36693	Sterimol/L: 9.44125

Surface and Volume Properties
Accessible surface: 331.185	Positive charged surface: 268.221	Negative charged surface: 62.9636	Volume: 142
Hydrophobic surface: 249.838	Hydrophilic surface: 81.347

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.