MMsINC Database Search


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MMsINC code: MMs02461210

Type: Neutral
Formula: C₉H₁₂N₂O

SMILES:

O\N=C(\N(C)C)/c1ccccc1

InChI:

InChI=1/C9H12N2O/c1-11(2)9(10-12)8-6-4-3-5-7-8/h3-7,12H,1-2H3/b10-9-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=76.0753 kcal/mol

Physical Properties
Molecular Weight: 164.208 g/mol	logS: -1.24024	SlogP: 1.384	Reactive groups: 0

Topological Properties
Globularity: 0.0614122	Sterimol/B1: 2.64217	Sterimol/B2: 2.77121	Sterimol/B3: 3.6122
Sterimol/B4: 4.47592	Sterimol/L: 11.0585

Surface and Volume Properties
Accessible surface: 359.365	Positive charged surface: 262.482	Negative charged surface: 96.8833	Volume: 168.375
Hydrophobic surface: 294.755	Hydrophilic surface: 64.61

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.