MMsINC Database Search


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MMsINC code: MMs02650441

Type: Neutral
Formula: C₁₄H₁₂N₂O

SMILES:

O=C(Nc1ccncc1)\C=C\c1ccccc1

InChI:

InChI=1/C14H12N2O/c17-14(16-13-8-10-15-11-9-13)7-6-12-4-2-1-3-5-12/h1-11H,(H,15,16,17)/b7-6+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=57.2278 kcal/mol

Physical Properties
Molecular Weight: 224.263 g/mol	logS: -2.60255	SlogP: 2.7335	Reactive groups: 0

Topological Properties
Globularity: 0.0113193	Sterimol/B1: 2.4922	Sterimol/B2: 2.60339	Sterimol/B3: 3.43813
Sterimol/B4: 4.18079	Sterimol/L: 15.8579

Surface and Volume Properties
Accessible surface: 464.411	Positive charged surface: 279.659	Negative charged surface: 184.751	Volume: 226.875
Hydrophobic surface: 401.282	Hydrophilic surface: 63.129

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.