MMsINC Database Search


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MMsINC code: MMs02313704

Type: Neutral
Formula: C₁₃H₈N₂O₂

SMILES:

O=C1N(C(=O)C=C1)c1c2ncccc2ccc1

InChI:

InChI=1/C13H8N2O2/c16-11-6-7-12(17)15(11)10-5-1-3-9-4-2-8-14-13(9)10/h1-8H

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=59.5513 kcal/mol

Physical Properties
Molecular Weight: 224.219 g/mol	logS: -3.11149	SlogP: 1.6642	Reactive groups: 1

Topological Properties
Globularity: 0.0996627	Sterimol/B1: 2.55181	Sterimol/B2: 3.99265	Sterimol/B3: 3.99349
Sterimol/B4: 7.4566	Sterimol/L: 11.6659

Surface and Volume Properties
Accessible surface: 413.861	Positive charged surface: 210.744	Negative charged surface: 197.581	Volume: 204.625
Hydrophobic surface: 325.78	Hydrophilic surface: 88.081

Pharmacophoric Properties
Hydrogen bond donors: 0	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.