MMsINC Database Search


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MMsINC code: MMs01682353

Type: Neutral
Formula: C₁₈H₁₅N₃O₂

SMILES:

O=C1NC(=Nc2c1cccc2)\C=C\c1ccc(NC(=O)C)cc1

InChI:

InChI=1/C18H15N3O2/c1-12(22)19-14-9-6-13(7-10-14)8-11-17-20-16-5-3-2-4-15(16)18(23)21-17/h2-11H,1H3,(H,19,22)(H,20,21,23)/b11-8+

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=62.7601 kcal/mol

Physical Properties
Molecular Weight: 305.337 g/mol	logS: -4.67462	SlogP: 3.1318	Reactive groups: 0

Topological Properties
Globularity: 0.00417337	Sterimol/B1: 2.52711	Sterimol/B2: 2.53948	Sterimol/B3: 4.40659
Sterimol/B4: 4.61213	Sterimol/L: 19.2611

Surface and Volume Properties
Accessible surface: 561.604	Positive charged surface: 315.106	Negative charged surface: 246.498	Volume: 292
Hydrophobic surface: 426.033	Hydrophilic surface: 135.571

Pharmacophoric Properties
Hydrogen bond donors: 2	Hydrogen bond acceptors: 3	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.