MMsINC Database Search


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MMsINC code: MMs03521986

Type: Neutral
Formula: C₈H₁₂N₂O

SMILES:

OCCc1cnc(nc1C)C

InChI:

InChI=1/C8H12N2O/c1-6-8(3-4-11)5-9-7(2)10-6/h5,11H,3-4H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=25.9104 kcal/mol

Physical Properties
Molecular Weight: 152.197 g/mol	logS: -0.42591	SlogP: 0.62821	Reactive groups: 0

Topological Properties
Globularity: 0.0901067	Sterimol/B1: 2.18356	Sterimol/B2: 2.65304	Sterimol/B3: 3.06606
Sterimol/B4: 6.08895	Sterimol/L: 11.6033

Surface and Volume Properties
Accessible surface: 354.821	Positive charged surface: 257.412	Negative charged surface: 97.4096	Volume: 158
Hydrophobic surface: 270.148	Hydrophilic surface: 84.673

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.