MMsINC Database Search


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MMsINC code: MMs02163918

Type: Neutral
Formula: C₁₀H₁₄N₂O

SMILES:

O(\N=C(/C)\c1ccc(nc1)C)CC

InChI:

InChI=1/C10H14N2O/c1-4-13-12-9(3)10-6-5-8(2)11-7-10/h5-7H,4H2,1-3H3/b12-9+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=45.2565 kcal/mol

Physical Properties
Molecular Weight: 178.235 g/mol	logS: -1.30716	SlogP: 2.15052	Reactive groups: 0

Topological Properties
Globularity: 0.0191516	Sterimol/B1: 2.51219	Sterimol/B2: 2.51517	Sterimol/B3: 3.23895
Sterimol/B4: 4.77025	Sterimol/L: 14.3453

Surface and Volume Properties
Accessible surface: 426.618	Positive charged surface: 305.276	Negative charged surface: 121.342	Volume: 193.125
Hydrophobic surface: 374.232	Hydrophilic surface: 52.386

Pharmacophoric Properties
Hydrogen bond donors: 0	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.