MMsINC Database Search


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MMsINC code: MMs00044769

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O=C(N(C)c1ccc(N)cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=54.8366 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -1.20922	SlogP: 1.2515	Reactive groups: 0

Topological Properties
Globularity: 0.0907648	Sterimol/B1: 2.41444	Sterimol/B2: 2.94133	Sterimol/B3: 4.03138
Sterimol/B4: 4.0509	Sterimol/L: 11.7211

Surface and Volume Properties
Accessible surface: 368.396	Positive charged surface: 248.929	Negative charged surface: 119.467	Volume: 167.875
Hydrophobic surface: 272.656	Hydrophilic surface: 95.74

Pharmacophoric Properties
Hydrogen bond donors: 1	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.