MMsINC Database Search


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MMsINC code: MMs00118461

Type: Neutral
Formula: C₁₃H₁₄N₂O

SMILES:

O\N=C/1\CCCc2c\1n(c1c2cccc1)C

InChI:

InChI=1/C13H14N2O/c1-15-12-8-3-2-5-9(12)10-6-4-7-11(14-16)13(10)15/h2-3,5,8,16H,4,6-7H2,1H3/b14-11+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=49.3822 kcal/mol

Physical Properties
Molecular Weight: 214.268 g/mol	logS: -2.1094	SlogP: 3.05207	Reactive groups: 0

Topological Properties
Globularity: 0.0374681	Sterimol/B1: 1.98656	Sterimol/B2: 2.91153	Sterimol/B3: 2.9761
Sterimol/B4: 7.14336	Sterimol/L: 12.3171

Surface and Volume Properties
Accessible surface: 420.461	Positive charged surface: 286.881	Negative charged surface: 128.02	Volume: 216.5
Hydrophobic surface: 345.838	Hydrophilic surface: 74.623

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.