MMsINC Database Search


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MMsINC code: MMs00013105

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=CNNc1ccc(cc1)C

InChI:

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

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=48.8035 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -1.65446	SlogP: 1.06792	Reactive groups: 0

Topological Properties
Globularity: 0.00956447	Sterimol/B1: 2.10235	Sterimol/B2: 2.5121	Sterimol/B3: 3.29705
Sterimol/B4: 4.30638	Sterimol/L: 12.3356

Surface and Volume Properties
Accessible surface: 354.7	Positive charged surface: 209.998	Negative charged surface: 144.703	Volume: 150.625
Hydrophobic surface: 242.312	Hydrophilic surface: 112.388

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.