MMsINC Database Search


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MMsINC code: MMs03765970

Type: Neutral
Formula: C₇H₁₀N₂O

SMILES:

O\N=C(/C)\c1n(ccc1)C

InChI:

InChI=1/C7H10N2O/c1-6(8-10)7-4-3-5-9(7)2/h3-5,10H,1-2H3/b8-6-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=39.53 kcal/mol

Physical Properties
Molecular Weight: 138.17 g/mol	logS: -0.00252	SlogP: 1.5825	Reactive groups: 0

Topological Properties
Globularity: 0.238379	Sterimol/B1: 2.31971	Sterimol/B2: 3.02067	Sterimol/B3: 4.06408
Sterimol/B4: 4.9426	Sterimol/L: 9.17526

Surface and Volume Properties
Accessible surface: 333.059	Positive charged surface: 218.199	Negative charged surface: 114.86	Volume: 143.25
Hydrophobic surface: 235.189	Hydrophilic surface: 97.87

Pharmacophoric Properties
Hydrogen bond donors: 1	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.