MMsINC Database Search


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MMsINC code: MMs00480405

Type: Neutral
Formula: C₈H₁₂N₂O

SMILES:

ONC(C)c1cc(N)ccc1

InChI:

InChI=1/C8H12N2O/c1-6(10-11)7-3-2-4-8(9)5-7/h2-6,10-11H,9H2,1H3/t6-/m1/s1

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=55.5799 kcal/mol

Physical Properties
Molecular Weight: 152.197 g/mol	logS: -0.90128	SlogP: 1.4041	Reactive groups: 0

Topological Properties
Globularity: 0.114942	Sterimol/B1: 2.17776	Sterimol/B2: 2.5582	Sterimol/B3: 4.31483
Sterimol/B4: 5.24431	Sterimol/L: 10.2231

Surface and Volume Properties
Accessible surface: 349.788	Positive charged surface: 239.922	Negative charged surface: 109.865	Volume: 156.875
Hydrophobic surface: 191.846	Hydrophilic surface: 157.942

Pharmacophoric Properties
Hydrogen bond donors: 3	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 1

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.