MMsINC Database Search


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MMsINC code: MMs02916453

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O\N=C\c1c2c(n(c1)C)cccc2

InChI:

InChI=1/C10H10N2O/c1-12-7-8(6-11-13)9-4-2-3-5-10(9)12/h2-7,13H,1H3/b11-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=43.5367 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -1.39012	SlogP: 2.3456	Reactive groups: 0

Topological Properties
Globularity: 0.0120384	Sterimol/B1: 2.10135	Sterimol/B2: 2.51284	Sterimol/B3: 2.57446
Sterimol/B4: 7.08087	Sterimol/L: 11.3002

Surface and Volume Properties
Accessible surface: 377.276	Positive charged surface: 237.736	Negative charged surface: 133.975	Volume: 176.75
Hydrophobic surface: 268.787	Hydrophilic surface: 108.489

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.