MMsINC Database Search


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MMsINC code: MMs02992534

Type: Neutral
Formula: C₁₅H₁₄N₂O

SMILES:

O=C(Nc1ccncc1)\C=C\c1ccc(cc1)C

InChI:

InChI=1/C15H14N2O/c1-12-2-4-13(5-3-12)6-7-15(18)17-14-8-10-16-11-9-14/h2-11H,1H3,(H,16,17,18)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.9897 kcal/mol

Physical Properties
Molecular Weight: 238.29 g/mol	logS: -3.07647	SlogP: 3.04192	Reactive groups: 0

Topological Properties
Globularity: 0.0113535	Sterimol/B1: 2.51038	Sterimol/B2: 2.6343	Sterimol/B3: 3.19683
Sterimol/B4: 4.4771	Sterimol/L: 16.8271

Surface and Volume Properties
Accessible surface: 499.701	Positive charged surface: 310.256	Negative charged surface: 189.445	Volume: 242.25
Hydrophobic surface: 436.659	Hydrophilic surface: 63.042

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.