MMsINC Database Search


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MMsINC code: MMs00070314

Type: Neutral
Formula: C₁₁H₁₀N₂O

SMILES:

O=C(Nc1c2ncccc2ccc1)C

InChI:

InChI=1/C11H10N2O/c1-8(14)13-10-6-2-4-9-5-3-7-12-11(9)10/h2-7H,1H3,(H,13,14)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.4007 kcal/mol

Physical Properties
Molecular Weight: 186.214 g/mol	logS: -2.18287	SlogP: 2.1932	Reactive groups: 0

Topological Properties
Globularity: 0.014881	Sterimol/B1: 2.445	Sterimol/B2: 2.45869	Sterimol/B3: 4.00048
Sterimol/B4: 5.80456	Sterimol/L: 11.969

Surface and Volume Properties
Accessible surface: 384.409	Positive charged surface: 239.942	Negative charged surface: 139.356	Volume: 184.625
Hydrophobic surface: 321.518	Hydrophilic surface: 62.891

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.