MMsINC Database Search


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MMsINC code: MMs00849507

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O=C(N)c1n(c2c(c1)cccc2)C

InChI:

InChI=1/C10H10N2O/c1-12-8-5-3-2-4-7(8)6-9(12)10(11)13/h2-6H,1H3,(H2,11,13)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=15.9302 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -1.97383	SlogP: 1.6364	Reactive groups: 0

Topological Properties
Globularity: 0.0117183	Sterimol/B1: 2.07036	Sterimol/B2: 2.10854	Sterimol/B3: 2.50498
Sterimol/B4: 6.54042	Sterimol/L: 11.4356

Surface and Volume Properties
Accessible surface: 359.042	Positive charged surface: 221.895	Negative charged surface: 132.268	Volume: 171.75
Hydrophobic surface: 255.393	Hydrophilic surface: 103.649

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.