MMsINC Database Search


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MMsINC code: MMs02219440

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=C(NCc1ccncc1)C

InChI:

InChI=1/C8H10N2O/c1-7(11)10-6-8-2-4-9-5-3-8/h2-5H,6H2,1H3,(H,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=14.8637 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -0.28023	SlogP: 0.9841	Reactive groups: 0

Topological Properties
Globularity: 0.115298	Sterimol/B1: 2.10592	Sterimol/B2: 3.61976	Sterimol/B3: 3.62559
Sterimol/B4: 3.99539	Sterimol/L: 11.5748

Surface and Volume Properties
Accessible surface: 358.893	Positive charged surface: 252.389	Negative charged surface: 106.503	Volume: 155.25
Hydrophobic surface: 282.653	Hydrophilic surface: 76.24

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.