MMsINC Database Search


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MMsINC code: MMs01888963

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O\N=C(\CCC)/c1ncccc1

InChI:

InChI=1/C9H12N2O/c1-2-5-9(11-12)8-6-3-4-7-10-8/h3-4,6-7,12H,2,5H2,1H3/b11-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.1592 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -1.12414	SlogP: 2.06	Reactive groups: 0

Topological Properties
Globularity: 0.0593591	Sterimol/B1: 2.50283	Sterimol/B2: 2.86733	Sterimol/B3: 2.97568
Sterimol/B4: 6.38638	Sterimol/L: 11.4516

Surface and Volume Properties
Accessible surface: 383.609	Positive charged surface: 263.395	Negative charged surface: 120.215	Volume: 170.5
Hydrophobic surface: 280.491	Hydrophilic surface: 103.118

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.