MMsINC Database Search


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MMsINC code: MMs00007648

Type: Neutral
Formula: C₈H₁₀N₂O

SMILES:

O=C(N)c1cc(N)c(cc1)C

InChI:

InChI=1/C8H10N2O/c1-5-2-3-6(8(10)11)4-7(5)9/h2-4H,9H2,1H3,(H2,10,11)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=35.4178 kcal/mol

Physical Properties
Molecular Weight: 150.181 g/mol	logS: -1.51835	SlogP: 0.67612	Reactive groups: 0

Topological Properties
Globularity: 0.0124526	Sterimol/B1: 2.10145	Sterimol/B2: 2.5122	Sterimol/B3: 3.08813
Sterimol/B4: 4.9776	Sterimol/L: 10.8261

Surface and Volume Properties
Accessible surface: 336.231	Positive charged surface: 206.7	Negative charged surface: 129.531	Volume: 148.375
Hydrophobic surface: 181.042	Hydrophilic surface: 155.189

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.