MMsINC Database Search


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MMsINC code: MMs03496997

Type: Neutral
Formula: C₁₀H₁₀N₂O

SMILES:

O\N=C(/C)\c1[nH]c2c(c1)cccc2

InChI:

InChI=1/C10H10N2O/c1-7(12-13)10-6-8-4-2-3-5-9(8)11-10/h2-6,11,13H,1H3/b12-7-

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=56.5013 kcal/mol

Physical Properties
Molecular Weight: 174.203 g/mol	logS: -1.95519	SlogP: 2.3661	Reactive groups: 0

Topological Properties
Globularity: 0.0106438	Sterimol/B1: 2.07654	Sterimol/B2: 2.47995	Sterimol/B3: 2.71202
Sterimol/B4: 5.73076	Sterimol/L: 11.6299

Surface and Volume Properties
Accessible surface: 372.162	Positive charged surface: 210.333	Negative charged surface: 156.509	Volume: 171.5
Hydrophobic surface: 275.952	Hydrophilic surface: 96.21

Pharmacophoric Properties
Hydrogen bond donors: 2	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.