MMsINC Database Search


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MMsINC code: MMs03210020

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=C(Nc1ccc(NC)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=44.4674 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -1.39079	SlogP: 1.6867	Reactive groups: 0

Topological Properties
Globularity: 0.0219555	Sterimol/B1: 2.36776	Sterimol/B2: 2.59631	Sterimol/B3: 3.6443
Sterimol/B4: 4.03832	Sterimol/L: 13.336

Surface and Volume Properties
Accessible surface: 373.815	Positive charged surface: 263.714	Negative charged surface: 110.102	Volume: 168.5
Hydrophobic surface: 299.763	Hydrophilic surface: 74.052

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 1	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.