MMsINC Database Search


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MMsINC code: MMs00137317

Type: Neutral
Formula: C₁₄H₁₄N₂O

SMILES:

O=C(Nc1ccncc1)c1cc(cc(c1)C)C

InChI:

InChI=1/C14H14N2O/c1-10-7-11(2)9-12(8-10)14(17)16-13-3-5-15-6-4-13/h3-9H,1-2H3,(H,15,16,17)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=60.5383 kcal/mol

Physical Properties
Molecular Weight: 226.279 g/mol	logS: -3.04457	SlogP: 2.95074	Reactive groups: 0

Topological Properties
Globularity: 0.0258814	Sterimol/B1: 2.18106	Sterimol/B2: 2.55002	Sterimol/B3: 3.15331
Sterimol/B4: 7.27484	Sterimol/L: 13.9033

Surface and Volume Properties
Accessible surface: 460.643	Positive charged surface: 300.403	Negative charged surface: 160.241	Volume: 228.5
Hydrophobic surface: 408.338	Hydrophilic surface: 52.305

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.